MgSnP2
弹性数据 ELAMP-ID: mp-1009083 · Space group: I-42d (#122)
Basic Information
Formula
MgSnP2
MP-ID
mp-1009083
Elements
3
Sites
8
Density
3.4039
g/cm³
Volume
199.97
ų
Cell a
5.9005
Å
Cell b
5.9005
Å
Cell c
7.0992
Å
α Angle
114.56
°
β Angle
114.56
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.89 | 5.2486 | 25.1 | (1,0,-1) |
| 16.89 | 5.2486 | 25.1 | (1,0,0) |
| 26.40 | 3.3757 | 100.0 | (1,1,-2) |
| 27.77 | 3.2121 | 15.0 | (1,0,-2) |
| 30.30 | 2.9503 | 9.8 | (2,0,-1) |
| 31.14 | 2.8719 | 4.6 | (0,0,2) |
| 34.89 | 2.5718 | 4.2 | (2,1,-2) |
| 34.89 | 2.5718 | 12.7 | (2,1,-1) |
| 41.56 | 2.1728 | 5.6 | (2,1,-3) |
| 41.56 | 2.1728 | 5.6 | (2,-1,1) |
| 42.21 | 2.1409 | 5.1 | (1,0,-3) |
| 43.38 | 2.0861 | 22.0 | (2,-2,0) |
| 44.00 | 2.0579 | 21.1 | (2,0,-3) |
| 44.00 | 2.0579 | 21.1 | (2,0,1) |
| 46.86 | 1.9386 | 3.6 | (3,0,-2) |
| 51.50 | 1.7746 | 31.6 | (3,1,-3) |
| 52.29 | 1.7495 | 1.5 | (3,0,-3) |
| 52.29 | 1.7495 | 1.5 | (3,0,0) |
| 52.59 | 1.7401 | 11.1 | (1,1,-4) |
| 52.59 | 1.7401 | 3.7 | (1,1,2) |
| 52.84 | 1.7328 | 2.8 | (2,1,-4) |
| 52.84 | 1.7328 | 2.8 | (2,-1,2) |
| 54.36 | 1.6878 | 1.1 | (2,2,-4) |
| 54.36 | 1.6878 | 3.3 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.30105
eV/atom
Energy/atom
-4.41879
eV/atom
Energy above Hull
0.0101
eV/atom
Uncorrected Energy
-12.1273
eV/atom
Volume/atom
25.00
ų
c/a Ratio
1.2032
Electronic Properties
Metallic
Non-metal
Band Gap
1.215
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
55.805
GPa
GVRH
27.179
GPa
Young's Modulus E
70.149
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.053
Vickers Hardness Est.
2.950
GPa
Ductility
Brittle
Anisotropy
0.699
Lame λ
37.686
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6990
Homogeneous Poisson ν
0.2900
Debye Temperature
320.9
K
Sound Velocity
3,152.5
m/s
Homogeneity
0.2900
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009083
Reference Citation
The crystal structure and related material properties of MgSnP2 were obtained from the Materials Project database (MP-ID: mp-1009083, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90049120
_cell_length_b 5.90049120
_cell_length_c 7.09919621
_cell_angle_alpha 114.55551565
_cell_angle_beta 114.55551565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnP2
_chemical_formula_sum 'Mg2 Sn2 P4'
_cell_volume 199.97326923
_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
Mg Mg0 1 0.50000000 0.50000000 -0.00000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn3 1 0.25000000 0.75000000 0.50000000 1.0
P P4 1 0.87944153 0.87500000 0.25000000 1.0
P P5 1 0.12500000 0.62944153 0.75000000 1.0
P P6 1 0.62500000 0.12055847 0.75000000 1.0
P P7 1 0.37055847 0.37500000 0.25000000 1.0
