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CaSnN2

Elasticity Data ELA

MP-ID: mp-1029633 · Space group: Pna2_1 (#33)

Basic Information

Formula
CaSnN2
MP-ID
mp-1029633
Elements
3
Sites
16
Density
4.6716
g/cm³
Volume
265.60
ų
Cell a
6.1237
Å
Cell b
7.7189
Å
Cell c
5.6189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.49 4.7973 31.3 (1,1,0)
19.54 4.5428 35.8 (0,1,1)
24.40 3.6485 5.8 (1,1,1)
27.31 3.2651 31.9 (1,2,0)
29.17 3.0618 25.0 (2,0,0)
31.43 2.8461 3.7 (2,1,0)
31.70 2.8231 100.0 (1,2,1)
31.85 2.8095 43.7 (0,0,2)
33.33 2.6886 33.7 (2,0,1)
35.35 2.5390 7.2 (2,1,1)
37.08 2.4243 8.9 (1,1,2)
37.93 2.3721 4.9 (1,3,0)
38.48 2.3394 4.2 (0,3,1)
41.31 2.1853 2.5 (1,3,1)
42.45 2.1296 15.6 (1,2,2)
43.73 2.0701 12.7 (2,0,2)
45.36 1.9994 3.5 (2,1,2)
46.08 1.9698 1.7 (2,3,0)
47.09 1.9297 16.7 (0,4,0)
48.92 1.8619 5.4 (3,1,1)
49.00 1.8589 2.1 (2,3,1)
50.12 1.8202 3.7 (0,1,3)
50.34 1.8125 5.0 (1,3,2)
50.59 1.8044 25.6 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.61258
eV/atom
Energy/atom
-6.28551
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1073
eV/atom
Volume/atom
16.60
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.377
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
95.413
GPa
GVRH
36.268
GPa
Young's Modulus E
96.568
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.631
Vickers Hardness Est.
2.271
GPa
Ductility
Brittle
Anisotropy
0.862
Lame λ
71.234
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8620
Homogeneous Poisson ν
0.3310
Debye Temperature
364.6
K
Sound Velocity
3,124.9
m/s
Homogeneity
0.3310

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029633
Reference Citation

The crystal structure and related material properties of CaSnN2 were obtained from the Materials Project database (MP-ID: mp-1029633, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CaSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12365578
_cell_length_b   7.71893672
_cell_length_c   5.61892356
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnN2
_chemical_formula_sum   'Ca4 Sn4 N8'
_cell_volume   265.59590512
_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  0.58296005  0.87731416  0.97744667  1.0
  Ca  Ca1  1  0.41703995  0.12268584  0.47744667  1.0
  Ca  Ca2  1  0.91703995  0.37731416  0.47744667  1.0
  Ca  Ca3  1  0.08296005  0.62268584  0.97744667  1.0
  Sn  Sn4  1  0.56941321  0.37278817  0.99421778  1.0
  Sn  Sn5  1  0.43058679  0.62721183  0.49421778  1.0
  Sn  Sn6  1  0.93058679  0.87278817  0.49421778  1.0
  Sn  Sn7  1  0.06941321  0.12721183  0.99421778  1.0
  N  N8  1  0.54805259  0.39704397  0.36161080  1.0
  N  N9  1  0.45194741  0.60295603  0.86161080  1.0
  N  N10  1  0.95194741  0.89704397  0.86161080  1.0
  N  N11  1  0.04805259  0.10295603  0.36161080  1.0
  N  N12  1  0.60032858  0.85258470  0.40772475  1.0
  N  N13  1  0.39967142  0.14741530  0.90772475  1.0
  N  N14  1  0.89967142  0.35258470  0.90772475  1.0
  N  N15  1  0.10032858  0.64741530  0.40772475  1.0
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