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MgSnN2

Elasticity Data ELA

MP-ID: mp-1029791 · Space group: Pna2_1 (#33)

Basic Information

Formula
MgSnN2
MP-ID
mp-1029791
Elements
3
Sites
16
Density
5.0907
g/cm³
Volume
223.15
ų
Cell a
5.9155
Å
Cell b
6.8838
Å
Cell c
5.4800
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
19.79 4.4865 52.8 (1,1,0)
20.72 4.2874 64.6 (0,1,1)
25.66 3.4715 19.2 (1,1,1)
30.04 2.9750 44.2 (1,2,0)
30.22 2.9577 21.9 (2,0,0)
32.68 2.7400 53.0 (0,0,2)
32.96 2.7175 15.3 (2,1,0)
34.30 2.6145 100.0 (1,2,1)
34.46 2.6028 49.8 (2,0,1)
36.92 2.4346 7.5 (2,1,1)
38.50 2.3384 20.1 (1,1,2)
42.25 2.1393 8.1 (1,3,0)
42.72 2.1165 9.8 (0,3,1)
44.98 2.0154 21.9 (1,2,2)
45.11 2.0101 10.8 (2,0,2)
45.52 1.9928 4.7 (1,3,1)
47.10 1.9295 11.9 (2,1,2)
50.33 1.8130 4.8 (2,3,0)
50.98 1.7914 12.4 (3,1,1)
51.78 1.7656 6.1 (0,1,3)
53.22 1.7212 2.6 (2,3,1)
53.23 1.7209 16.8 (0,4,0)
53.56 1.7109 32.9 (3,2,0)
54.22 1.6918 2.6 (1,1,3)
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Energy Properties

Formation Energy/atom
-0.52526
eV/atom
Energy/atom
-6.10441
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3190
eV/atom
Volume/atom
13.95
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.062
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
119.793
GPa
GVRH
61.364
GPa
Young's Modulus E
157.243
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.952
Vickers Hardness Est.
7.164
GPa
Ductility
Brittle
Anisotropy
0.042
Lame λ
78.884
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
0.0420
Homogeneous Poisson ν
0.2810
Debye Temperature
478.4
K
Sound Velocity
3,868.9
m/s
Homogeneity
0.2810

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029791
Reference Citation

The crystal structure and related material properties of MgSnN2 were obtained from the Materials Project database (MP-ID: mp-1029791, 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_MgSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91547184
_cell_length_b   6.88375755
_cell_length_c   5.48000814
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSnN2
_chemical_formula_sum   'Mg4 Sn4 N8'
_cell_volume   223.14962466
_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
  Mg  Mg0  1  0.58324975  0.87539026  0.99279335  1.0
  Mg  Mg1  1  0.41675025  0.12460974  0.49279335  1.0
  Mg  Mg2  1  0.91675025  0.37539026  0.49279335  1.0
  Mg  Mg3  1  0.08324975  0.62460974  0.99279335  1.0
  Sn  Sn4  1  0.58355701  0.37433572  0.99580630  1.0
  Sn  Sn5  1  0.41644299  0.62566428  0.49580630  1.0
  Sn  Sn6  1  0.91644299  0.87433572  0.49580630  1.0
  Sn  Sn7  1  0.08355701  0.12566428  0.99580630  1.0
  N  N8  1  0.57880153  0.37784938  0.37524209  1.0
  N  N9  1  0.42119847  0.62215062  0.87524209  1.0
  N  N10  1  0.92119847  0.87784938  0.87524209  1.0
  N  N11  1  0.07880153  0.12215062  0.37524209  1.0
  N  N12  1  0.58496101  0.87237605  0.37715825  1.0
  N  N13  1  0.41503899  0.12762395  0.87715825  1.0
  N  N14  1  0.91503899  0.37237605  0.87715825  1.0
  N  N15  1  0.08496101  0.62762395  0.37715825  1.0
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