Ca5Al2(SiN4)2

Elasticity Data ELA

MP-ID: mp-866314 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Ca5Al2(SiN4)2

MP-ID

mp-866314

Elements

Sites

Density

3.1405

g/cm³

Volume

893.76

Å³

Cell a

6.1778

Cell b

9.2950

Cell c

15.5647

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.37	7.7823	2.4	(0,0,2)
14.85	5.9670	7.4	(0,1,2)
17.24	5.1450	5.6	(1,1,0)
19.10	4.6475	2.2	(0,2,0)
24.36	3.6533	3.1	(1,1,3)
24.64	3.6125	7.1	(1,2,1)
26.59	3.3518	1.5	(1,2,2)
28.77	3.1035	2.8	(1,1,4)
28.91	3.0889	1.3	(2,0,0)
29.58	3.0199	1.5	(1,2,3)
31.05	2.8806	1.0	(2,1,1)
31.07	2.8786	4.1	(0,3,2)
32.32	2.7695	7.3	(1,3,0)
32.64	2.7431	7.8	(2,1,2)
32.85	2.7267	77.7	(1,3,1)
33.35	2.6866	7.0	(1,2,4)
33.65	2.6634	3.6	(1,1,5)
33.77	2.6541	100.0	(2,0,3)
34.37	2.6092	28.8	(1,3,2)
34.58	2.5941	63.6	(0,0,6)
34.88	2.5725	5.4	(2,2,0)
35.16	2.5521	4.2	(2,1,3)
35.36	2.5381	33.9	(2,2,1)
35.94	2.4986	21.9	(0,1,6)

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Energy Properties

Formation Energy/atom

-1.38163

eV/atom

Energy/atom

-6.97433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.8045

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

2.795

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

125.918

GPa

G_VRH

75.063

GPa

Young's Modulus E

187.860

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.677

Vickers Hardness Est.

10.655

GPa

Ductility

Ductile

Anisotropy

0.142

Lame λ

75.876

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.588

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1420

Homogeneous Poisson ν

0.2510

Debye Temperature

684.6

Sound Velocity

5,428.5

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (2)

aaabxifw aaaeffwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866314

Reference Citation

The crystal structure and related material properties of Ca5Al2(SiN4)2 were obtained from the Materials Project database (MP-ID: mp-866314, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca5Al2(SiN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17776600
_cell_length_b   9.29503000
_cell_length_c   15.56467300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Al2(SiN4)2
_chemical_formula_sum   'Ca20 Al8 Si8 N32'
_cell_volume   893.76275135
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.67112200  0.30178300  0.10401100  1.0
  Ca  Ca1  1  0.82887800  0.19821700  0.60401100  1.0
  Ca  Ca2  1  0.82887800  0.80178300  0.89598900  1.0
  Ca  Ca3  1  0.67112200  0.69821700  0.39598900  1.0
  Ca  Ca4  1  0.32887800  0.69821700  0.89598900  1.0
  Ca  Ca5  1  0.17112200  0.80178300  0.39598900  1.0
  Ca  Ca6  1  0.17112200  0.19821700  0.10401100  1.0
  Ca  Ca7  1  0.32887800  0.30178300  0.60401100  1.0
  Ca  Ca8  1  0.86528700  0.00000000  0.25000000  1.0
  Ca  Ca9  1  0.63471300  0.50000000  0.75000000  1.0
  Ca  Ca10  1  0.13471300  0.00000000  0.75000000  1.0
  Ca  Ca11  1  0.36528700  0.50000000  0.25000000  1.0
  Ca  Ca12  1  0.62599200  0.35905400  0.42531100  1.0
  Ca  Ca13  1  0.87400800  0.14094600  0.92531100  1.0
  Ca  Ca14  1  0.87400800  0.85905400  0.57468900  1.0
  Ca  Ca15  1  0.62599200  0.64094600  0.07468900  1.0
  Ca  Ca16  1  0.37400800  0.64094600  0.57468900  1.0
  Ca  Ca17  1  0.12599200  0.85905400  0.07468900  1.0
  Ca  Ca18  1  0.12599200  0.14094600  0.42531100  1.0
  Ca  Ca19  1  0.37400800  0.35905400  0.92531100  1.0
  Al  Al20  1  0.91141200  0.35480100  0.26347700  1.0
  Al  Al21  1  0.58858800  0.14519900  0.76347700  1.0
  Al  Al22  1  0.58858800  0.85480100  0.73652300  1.0
  Al  Al23  1  0.91141200  0.64519900  0.23652300  1.0
  Al  Al24  1  0.08858800  0.64519900  0.73652300  1.0
  Al  Al25  1  0.41141200  0.85480100  0.23652300  1.0
  Al  Al26  1  0.41141200  0.14519900  0.26347700  1.0
  Al  Al27  1  0.08858800  0.35480100  0.76347700  1.0
  Si  Si28  1  0.59469200  0.00640600  0.07055000  1.0
  Si  Si29  1  0.90530800  0.49359400  0.57055000  1.0
  Si  Si30  1  0.90530800  0.50640600  0.92945000  1.0
  Si  Si31  1  0.59469200  0.99359400  0.42945000  1.0
  Si  Si32  1  0.40530800  0.99359400  0.92945000  1.0
  Si  Si33  1  0.09469200  0.50640600  0.42945000  1.0
  Si  Si34  1  0.09469200  0.49359400  0.07055000  1.0
  Si  Si35  1  0.40530800  0.00640600  0.57055000  1.0
  N  N36  1  0.86089400  0.04695700  0.09056300  1.0
  N  N37  1  0.63910600  0.45304300  0.59056300  1.0
  N  N38  1  0.63910600  0.54695700  0.90943700  1.0
  N  N39  1  0.86089400  0.95304300  0.40943700  1.0
  N  N40  1  0.13910600  0.95304300  0.90943700  1.0
  N  N41  1  0.36089400  0.54695700  0.40943700  1.0
  N  N42  1  0.36089400  0.45304300  0.09056300  1.0
  N  N43  1  0.13910600  0.04695700  0.59056300  1.0
  N  N44  1  0.51359100  0.14093000  0.49457400  1.0
  N  N45  1  0.98640900  0.35907000  0.99457400  1.0
  N  N46  1  0.98640900  0.64093000  0.50542600  1.0
  N  N47  1  0.51359100  0.85907000  0.00542600  1.0
  N  N48  1  0.48640900  0.85907000  0.50542600  1.0
  N  N49  1  0.01359100  0.64093000  0.00542600  1.0
  N  N50  1  0.01359100  0.35907000  0.49457400  1.0
  N  N51  1  0.48640900  0.14093000  0.99457400  1.0
  N  N52  1  0.63461600  0.27768600  0.26801400  1.0
  N  N53  1  0.86538400  0.22231400  0.76801400  1.0
  N  N54  1  0.86538400  0.77768600  0.73198600  1.0
  N  N55  1  0.63461600  0.72231400  0.23198600  1.0
  N  N56  1  0.36538400  0.72231400  0.73198600  1.0
  N  N57  1  0.13461600  0.77768600  0.23198600  1.0
  N  N58  1  0.13461600  0.22231400  0.26801400  1.0
  N  N59  1  0.36538400  0.27768600  0.76801400  1.0
  N  N60  1  0.92793700  0.48043100  0.16140800  1.0
  N  N61  1  0.57206300  0.01956900  0.66140800  1.0
  N  N62  1  0.57206300  0.98043100  0.83859200  1.0
  N  N63  1  0.92793700  0.51956900  0.33859200  1.0
  N  N64  1  0.07206300  0.51956900  0.83859200  1.0
  N  N65  1  0.42793700  0.98043100  0.33859200  1.0
  N  N66  1  0.42793700  0.01956900  0.16140800  1.0
  N  N67  1  0.07206300  0.48043100  0.66140800  1.0

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