SrMg2
传统材料 TRAMP-ID: mp-1094323 · Space group: P-6m2 (#187)
Basic Information
Formula
SrMg2
MP-ID
mp-1094323
Elements
2
Sites
6
Density
2.1271
g/cm³
Volume
212.70
ų
Cell a
4.0521
Å
Cell b
4.0521
Å
Cell c
14.9577
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 5.91 | 14.9577 | 16.7 | (0,0,0,1) |
| 11.83 | 7.4788 | 13.3 | (0,0,0,2) |
| 17.79 | 4.9859 | 18.8 | (0,0,0,3) |
| 25.38 | 3.5092 | 47.6 | (1,0,-1,0) |
| 26.08 | 3.4165 | 7.7 | (1,0,-1,1) |
| 28.09 | 3.1769 | 24.5 | (1,0,-1,2) |
| 29.87 | 2.9915 | 10.3 | (0,0,0,5) |
| 31.17 | 2.8697 | 100.0 | (1,0,-1,3) |
| 36.03 | 2.4929 | 9.3 | (0,0,0,6) |
| 39.59 | 2.2766 | 3.6 | (1,-1,0,5) |
| 39.59 | 2.2766 | 7.2 | (1,0,-1,5) |
| 44.58 | 2.0323 | 16.2 | (1,0,-1,6) |
| 44.73 | 2.0261 | 25.3 | (2,-1,-1,0) |
| 46.43 | 1.9556 | 2.9 | (2,-1,-1,2) |
| 48.50 | 1.8770 | 5.6 | (2,-1,-1,3) |
| 48.50 | 1.8770 | 2.8 | (1,1,-2,3) |
| 52.13 | 1.7546 | 2.1 | (2,-2,0,0) |
| 52.13 | 1.7546 | 4.3 | (2,0,-2,0) |
| 53.65 | 1.7082 | 4.0 | (2,0,-2,2) |
| 54.72 | 1.6775 | 10.9 | (2,-1,-1,5) |
| 55.52 | 1.6551 | 6.2 | (2,-2,0,3) |
| 55.52 | 1.6551 | 12.5 | (2,0,-2,3) |
| 55.70 | 1.6501 | 12.3 | (1,0,-1,8) |
| 58.72 | 1.5723 | 13.0 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
0.18154
eV/atom
Energy/atom
-7.64655
eV/atom
Energy above Hull
0.2717
eV/atom
Uncorrected Energy
-1.4507
eV/atom
Volume/atom
35.45
ų
c/a Ratio
3.6913
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0837
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.651
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094323
Reference Citation
The crystal structure and related material properties of SrMg2 were obtained from the Materials Project database (MP-ID: mp-1094323, 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_SrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05211429
_cell_length_b 4.05211429
_cell_length_c 14.95765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000476
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg2
_chemical_formula_sum 'Sr2 Mg4'
_cell_volume 212.69504831
_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
Sr Sr0 1 0.66666700 0.33333300 0.18208100 1.0
Sr Sr1 1 0.66666700 0.33333300 0.81791900 1.0
Mg Mg2 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.36706300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.63293700 1.0
