Ca11N8

Traditional Materials TRA

MP-ID: mp-680640 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Ca11N8

MP-ID

mp-680640

Elements

Sites

Density

2.5792

g/cm³

Volume

711.94

Å³

Cell a

13.9490

Cell b

13.9490

Cell c

3.6590

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal P

Stability

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
8.97	9.8635	4.6	(1,1,0)
14.20	6.2382	11.5	(2,1,0)
17.99	4.9317	25.6	(2,2,0)
20.13	4.4111	15.3	(3,1,0)
25.16	3.5392	4.3	(1,0,1)
25.54	3.4873	1.4	(4,0,0)
25.97	3.4305	6.0	(1,1,1)
26.34	3.3831	5.4	(4,1,0)
28.28	3.1561	8.0	(2,1,1)
30.42	2.9385	96.4	(2,2,1)
31.77	2.8162	22.3	(3,1,1)
32.08	2.7898	17.9	(4,3,0)
32.74	2.7356	65.4	(5,1,0)
33.72	2.6584	100.0	(3,2,1)
34.63	2.5903	16.4	(5,2,0)
36.16	2.4840	1.5	(4,1,1)
36.44	2.4659	52.0	(4,4,0)
36.75	2.4456	40.4	(3,3,1)
37.60	2.3922	8.4	(5,3,0)
37.90	2.3737	12.9	(4,2,1)
38.73	2.3248	7.6	(6,0,0)
39.29	2.2932	6.2	(6,1,0)
40.67	2.2185	18.5	(4,3,1)
40.92	2.2055	2.2	(6,2,0)

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Energy Properties

Formation Energy/atom

-0.73335

eV/atom

Energy/atom

-8.65183

eV/atom

Energy above Hull

0.2011

eV/atom

Uncorrected Energy

-5.2365

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

0.2623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9884

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.579

Element Family

N/A

Solute Fraction

0.421

Interstitial Fraction

0.421

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

Binary Alloy

Matrix Element

Ca · 0.579

Related Tasks

Related computation task IDs (2)

aaabqgsf aaaedjsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-680640

Reference Citation

The crystal structure and related material properties of Ca11N8 were obtained from the Materials Project database (MP-ID: mp-680640, 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_Ca11N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.94902200
_cell_length_b   13.94902200
_cell_length_c   3.65894500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca11N8
_chemical_formula_sum   'Ca22 N16'
_cell_volume   711.94000916
_cell_formula_units_Z   2
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  0.11935500  0.62248500  0.00000000  1.0
  Ca  Ca1  1  0.67181900  0.67181900  0.00000000  1.0
  Ca  Ca2  1  0.78887600  0.96974100  0.00000000  1.0
  Ca  Ca3  1  0.21112400  0.03025900  0.00000000  1.0
  Ca  Ca4  1  0.17181900  0.82818100  0.50000000  1.0
  Ca  Ca5  1  0.61935500  0.87751500  0.50000000  1.0
  Ca  Ca6  1  0.38064500  0.12248500  0.50000000  1.0
  Ca  Ca7  1  0.88064500  0.37751500  0.00000000  1.0
  Ca  Ca8  1  0.46974100  0.71112400  0.50000000  1.0
  Ca  Ca9  1  0.53025900  0.28887600  0.50000000  1.0
  Ca  Ca10  1  0.32818100  0.32818100  0.00000000  1.0
  Ca  Ca11  1  0.96974100  0.78887600  0.00000000  1.0
  Ca  Ca12  1  0.71112400  0.46974100  0.50000000  1.0
  Ca  Ca13  1  0.12248500  0.38064500  0.50000000  1.0
  Ca  Ca14  1  0.87751500  0.61935500  0.50000000  1.0
  Ca  Ca15  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca16  1  0.62248500  0.11935500  0.00000000  1.0
  Ca  Ca17  1  0.03025900  0.21112400  0.00000000  1.0
  Ca  Ca18  1  0.37751500  0.88064500  0.00000000  1.0
  Ca  Ca19  1  0.28887600  0.53025900  0.50000000  1.0
  Ca  Ca20  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca21  1  0.82818100  0.17181900  0.50000000  1.0
  N  N22  1  0.41333400  0.41333400  0.50000000  1.0
  N  N23  1  0.20348300  0.20348300  0.00000000  1.0
  N  N24  1  0.69245900  0.03176600  0.50000000  1.0
  N  N25  1  0.96823400  0.30754100  0.50000000  1.0
  N  N26  1  0.29651700  0.70348300  0.50000000  1.0
  N  N27  1  0.91333400  0.08666600  0.00000000  1.0
  N  N28  1  0.53176600  0.80754100  0.00000000  1.0
  N  N29  1  0.70348300  0.29651700  0.50000000  1.0
  N  N30  1  0.58666600  0.58666600  0.50000000  1.0
  N  N31  1  0.08666600  0.91333400  0.00000000  1.0
  N  N32  1  0.80754100  0.53176600  0.00000000  1.0
  N  N33  1  0.19245900  0.46823400  0.00000000  1.0
  N  N34  1  0.79651700  0.79651700  0.00000000  1.0
  N  N35  1  0.46823400  0.19245900  0.00000000  1.0
  N  N36  1  0.30754100  0.96823400  0.50000000  1.0
  N  N37  1  0.03176600  0.69245900  0.50000000  1.0

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