SrMg3
传统材料 TRAMP-ID: mp-1094746 · Space group: P-6m2 (#187)
Basic Information
Formula
SrMg3
MP-ID
mp-1094746
Elements
2
Sites
4
Density
2.2088
g/cm³
Volume
120.69
ų
Cell a
3.5687
Å
Cell b
3.5687
Å
Cell c
10.9424
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 |
|---|---|---|---|
| 8.08 | 10.9424 | 60.0 | (0,0,0,1) |
| 16.20 | 5.4712 | 18.6 | (0,0,0,2) |
| 24.40 | 3.6475 | 12.1 | (0,0,0,3) |
| 28.89 | 3.0906 | 33.8 | (1,0,-1,0) |
| 30.05 | 2.9742 | 18.1 | (1,0,-1,1) |
| 30.05 | 2.9742 | 9.1 | (1,-1,0,1) |
| 32.74 | 2.7356 | 20.6 | (0,0,0,4) |
| 33.30 | 2.6909 | 100.0 | (1,0,-1,2) |
| 38.17 | 2.3579 | 9.9 | (1,0,-1,3) |
| 44.22 | 2.0484 | 21.0 | (1,0,-1,4) |
| 50.01 | 1.8237 | 1.5 | (0,0,0,6) |
| 51.14 | 1.7860 | 9.6 | (1,0,-1,5) |
| 51.20 | 1.7843 | 18.6 | (2,-1,-1,0) |
| 51.92 | 1.7611 | 1.4 | (1,1,-2,1) |
| 51.92 | 1.7611 | 2.7 | (2,-1,-1,1) |
| 54.06 | 1.6964 | 1.6 | (1,1,-2,2) |
| 54.06 | 1.6964 | 3.3 | (2,-1,-1,2) |
| 57.50 | 1.6028 | 2.2 | (1,1,-2,3) |
| 57.50 | 1.6028 | 4.4 | (2,-1,-1,3) |
| 58.79 | 1.5707 | 16.2 | (1,0,-1,6) |
| 59.10 | 1.5632 | 1.6 | (0,0,0,7) |
| 59.85 | 1.5453 | 4.1 | (2,0,-2,0) |
| 60.51 | 1.5301 | 3.7 | (2,0,-2,1) |
| 62.11 | 1.4945 | 18.6 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.16143
eV/atom
Energy/atom
-6.75196
eV/atom
Energy above Hull
0.2384
eV/atom
Uncorrected Energy
-1.4621
eV/atom
Volume/atom
30.17
ų
c/a Ratio
3.0662
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0125
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.692
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094746
Reference Citation
The crystal structure and related material properties of SrMg3 were obtained from the Materials Project database (MP-ID: mp-1094746, 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_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56868177
_cell_length_b 3.56868177
_cell_length_c 10.94239300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999566
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg3
_chemical_formula_sum 'Sr1 Mg3'
_cell_volume 120.68647510
_cell_formula_units_Z 1
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 0.50000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.00000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.22818000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.77182000 1.0
