Basic Information
Formula
SrMgSn
MP-ID
mp-30780
Elements
3
Sites
12
Density
4.3068
g/cm³
Volume
355.70
ų
Cell a
4.8736
Å
Cell b
8.2205
Å
Cell c
8.8784
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 20.00 | 4.4392 | 1.2 | (0,0,2) |
| 21.62 | 4.1102 | 2.5 | (0,2,0) |
| 22.77 | 3.9061 | 38.5 | (0,1,2) |
| 23.47 | 3.7909 | 44.5 | (1,1,1) |
| 23.86 | 3.7299 | 2.9 | (0,2,1) |
| 29.30 | 3.0479 | 39.6 | (1,1,2) |
| 29.62 | 3.0160 | 18.3 | (0,2,2) |
| 30.17 | 2.9620 | 100.0 | (1,2,1) |
| 32.15 | 2.7845 | 10.2 | (0,1,3) |
| 34.25 | 2.6183 | 15.5 | (0,3,1) |
| 35.49 | 2.5296 | 38.4 | (1,0,3) |
| 36.89 | 2.4368 | 33.7 | (2,0,0) |
| 37.19 | 2.4177 | 10.3 | (1,1,3) |
| 38.61 | 2.3317 | 16.2 | (0,3,2) |
| 39.05 | 2.3065 | 14.4 | (1,3,1) |
| 40.65 | 2.2196 | 5.7 | (0,0,4) |
| 41.94 | 2.1543 | 9.3 | (1,2,3) |
| 42.17 | 2.1429 | 1.1 | (0,1,4) |
| 43.79 | 2.0675 | 14.5 | (2,1,2) |
| 44.06 | 2.0551 | 8.9 | (0,4,0) |
| 44.41 | 2.0400 | 1.2 | (2,2,1) |
| 45.09 | 2.0107 | 6.7 | (0,3,3) |
| 46.28 | 1.9616 | 5.1 | (1,1,4) |
| 46.50 | 1.9530 | 7.3 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.55192
eV/atom
Energy/atom
-2.99608
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3392
eV/atom
Volume/atom
29.64
ų
c/a Ratio
1.8217
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.0610
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.503%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4180
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.111
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30780
Reference Citation
The crystal structure and related material properties of SrMgSn were obtained from the Materials Project database (MP-ID: mp-30780, 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_SrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87361937
_cell_length_b 8.22048673
_cell_length_c 8.87840881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMgSn
_chemical_formula_sum 'Sr4 Mg4 Sn4'
_cell_volume 355.70033874
_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
Sr Sr0 1 0.75000000 0.98848624 0.81137986 1.0
Sr Sr1 1 0.25000000 0.51151376 0.31137986 1.0
Sr Sr2 1 0.25000000 0.01151376 0.18862014 1.0
Sr Sr3 1 0.75000000 0.48848624 0.68862014 1.0
Mg Mg4 1 0.75000000 0.35335219 0.06632051 1.0
Mg Mg5 1 0.25000000 0.64664781 0.93367949 1.0
Mg Mg6 1 0.75000000 0.85335219 0.43367949 1.0
Mg Mg7 1 0.25000000 0.14664781 0.56632051 1.0
Sn Sn8 1 0.25000000 0.77817294 0.60796959 1.0
Sn Sn9 1 0.25000000 0.27817294 0.89203041 1.0
Sn Sn10 1 0.75000000 0.72182706 0.10796959 1.0
Sn Sn11 1 0.75000000 0.22182706 0.39203041 1.0
