Ca3N2

Elasticity Data ELA

MP-ID: mp-844 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Ca3N2

MP-ID

mp-844

Elements

Sites

Density

2.6349

g/cm³

Volume

747.41

Å³

Cell a

9.9021

Cell b

9.9021

Cell c

9.9021

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Yes

Packing Fraction

0.6800

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
19.01	4.6679	1.7	(1,-2,0)
19.01	4.6679	18.6	(2,-1,-1)
27.01	3.3007	15.4	(3,-1,-1)
29.22	3.0559	82.0	(3,0,-2)
31.29	2.8585	81.0	(2,2,-2)
33.24	2.6950	1.7	(3,1,-2)
36.87	2.4377	69.5	(4,-1,-2)
40.22	2.2424	8.7	(4,0,-3)
43.34	2.0875	7.5	(4,1,-3)
44.84	2.0213	100.0	(4,0,-4)
49.12	1.8548	5.4	(5,-2,-3)
50.48	1.8079	1.1	(4,2,-4)
51.82	1.7643	8.8	(5,0,-4)
53.13	1.7237	1.6	(5,-3,-3)
54.42	1.6858	5.9	(5,-4,1)
54.42	1.6858	2.9	(5,1,-4)
55.70	1.6504	8.9	(6,-2,-2)
55.70	1.6504	3.0	(2,2,-6)
56.95	1.6170	1.1	(6,-3,-1)
56.95	1.6170	1.5	(4,3,-4)
59.40	1.5560	3.9	(3,-6,0)
59.40	1.5560	38.2	(5,-3,-4)
64.13	1.4521	2.5	(4,-6,-1)
64.13	1.4521	26.6	(6,0,-1)

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Energy Properties

Formation Energy/atom

-0.95972

eV/atom

Energy/atom

-8.83420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8342

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

1.111

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

67.434

GPa

G_VRH

33.750

GPa

Young's Modulus E

86.774

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

1.998

Vickers Hardness Est.

3.972

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

44.934

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2860

Debye Temperature

447.6

Sound Velocity

3,990.3

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (2)

aaabokmx aaaelucw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-844

Reference Citation

The crystal structure and related material properties of Ca3N2 were obtained from the Materials Project database (MP-ID: mp-844, 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_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90207371
_cell_length_b   9.90207415
_cell_length_c   9.90207309
_cell_angle_alpha   109.47121846
_cell_angle_beta   109.47121936
_cell_angle_gamma   109.47122396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3N2
_chemical_formula_sum   'Ca24 N16'
_cell_volume   747.40597751
_cell_formula_units_Z   8
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  0.04391261  0.27153737  0.00695768  1.0
  Ca  Ca1  1  0.27237624  0.73542131  0.22846263  1.0
  Ca  Ca2  1  0.76457869  0.03695393  0.49304232  1.0
  Ca  Ca3  1  0.45608739  0.46304607  0.22762376  1.0
  Ca  Ca4  1  0.22762376  0.45608739  0.46304607  1.0
  Ca  Ca5  1  0.27153737  0.00695768  0.04391261  1.0
  Ca  Ca6  1  0.22846263  0.27237624  0.73542131  1.0
  Ca  Ca7  1  0.03695393  0.49304232  0.76457869  1.0
  Ca  Ca8  1  0.49304232  0.76457869  0.03695393  1.0
  Ca  Ca9  1  0.73542131  0.22846263  0.27237624  1.0
  Ca  Ca10  1  0.00695768  0.04391261  0.27153737  1.0
  Ca  Ca11  1  0.46304607  0.22762376  0.45608739  1.0
  Ca  Ca12  1  0.96304607  0.50695768  0.23542131  1.0
  Ca  Ca13  1  0.77153737  0.72762376  0.26457869  1.0
  Ca  Ca14  1  0.72846263  0.99304232  0.95608739  1.0
  Ca  Ca15  1  0.77237624  0.54391261  0.53695393  1.0
  Ca  Ca16  1  0.54391261  0.53695393  0.77237624  1.0
  Ca  Ca17  1  0.23542131  0.96304607  0.50695768  1.0
  Ca  Ca18  1  0.72762376  0.26457869  0.77153737  1.0
  Ca  Ca19  1  0.95608739  0.72846263  0.99304232  1.0
  Ca  Ca20  1  0.50695768  0.23542131  0.96304607  1.0
  Ca  Ca21  1  0.26457869  0.77153737  0.72762376  1.0
  Ca  Ca22  1  0.99304232  0.95608739  0.72846263  1.0
  Ca  Ca23  1  0.53695393  0.77237624  0.54391261  1.0
  N  N24  1  0.25000000  0.71035616  0.46035616  1.0
  N  N25  1  0.03964384  0.75000000  0.78964384  1.0
  N  N26  1  0.78964384  0.03964384  0.75000000  1.0
  N  N27  1  0.46035616  0.25000000  0.71035616  1.0
  N  N28  1  0.71035616  0.46035616  0.25000000  1.0
  N  N29  1  0.75000000  0.78964384  0.03964384  1.0
  N  N30  1  0.75000000  0.28964384  0.53964384  1.0
  N  N31  1  0.96035616  0.25000000  0.21035616  1.0
  N  N32  1  0.21035616  0.96035616  0.25000000  1.0
  N  N33  1  0.53964384  0.75000000  0.28964384  1.0
  N  N34  1  0.28964384  0.53964384  0.75000000  1.0
  N  N35  1  0.25000000  0.21035616  0.96035616  1.0
  N  N36  1  0.00000000  0.50000000  -0.00000000  1.0
  N  N37  1  0.50000000  -0.00000000  -0.00000000  1.0
  N  N38  1  0.00000000  -0.00000000  0.50000000  1.0
  N  N39  1  0.50000000  0.50000000  0.50000000  1.0

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