Sr3Mg
传统材料 TRAMP-ID: mp-1094309 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sr3Mg
MP-ID
mp-1094309
Elements
2
Sites
8
Density
2.6786
g/cm³
Volume
356.05
ų
Cell a
7.9709
Å
Cell b
7.9709
Å
Cell c
6.4708
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 12.82 | 6.9030 | 2.8 | (1,0,-1,0) |
| 18.80 | 4.7210 | 16.0 | (1,0,-1,1) |
| 22.31 | 3.9855 | 5.9 | (2,-1,-1,0) |
| 25.81 | 3.4515 | 23.1 | (2,0,-2,0) |
| 27.57 | 3.2354 | 26.2 | (0,0,0,2) |
| 29.33 | 3.0454 | 100.0 | (2,0,-2,1) |
| 34.37 | 2.6091 | 2.4 | (3,-1,-2,0) |
| 35.75 | 2.5119 | 3.6 | (2,-1,-1,2) |
| 37.16 | 2.4198 | 3.3 | (3,-1,-2,1) |
| 38.12 | 2.3605 | 16.4 | (2,0,-2,2) |
| 43.98 | 2.0588 | 1.8 | (1,0,-1,3) |
| 44.62 | 2.0310 | 2.3 | (3,-1,-2,2) |
| 45.52 | 1.9927 | 6.4 | (2,2,-4,0) |
| 45.52 | 1.9927 | 12.9 | (4,-2,-2,0) |
| 48.55 | 1.8752 | 1.5 | (3,0,-3,2) |
| 49.66 | 1.8359 | 2.3 | (4,-1,-3,1) |
| 49.85 | 1.8292 | 22.3 | (2,0,-2,3) |
| 53.07 | 1.7258 | 3.0 | (4,0,-4,0) |
| 54.05 | 1.6967 | 23.1 | (4,-2,-2,2) |
| 55.07 | 1.6675 | 16.3 | (4,0,-4,1) |
| 55.26 | 1.6624 | 1.0 | (3,-1,-2,3) |
| 56.92 | 1.6177 | 3.3 | (0,0,0,4) |
| 60.15 | 1.5383 | 2.2 | (5,-2,-3,1) |
| 60.83 | 1.5227 | 4.0 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.03573
eV/atom
Energy/atom
-12.36584
eV/atom
Energy above Hull
0.0696
eV/atom
Uncorrected Energy
-1.6323
eV/atom
Volume/atom
44.51
ų
c/a Ratio
0.8118
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5969
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.675
Family
Binary Alloy
Matrix Element
Sr · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094309
Reference Citation
The crystal structure and related material properties of Sr3Mg were obtained from the Materials Project database (MP-ID: mp-1094309, 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_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97093371
_cell_length_b 7.97093371
_cell_length_c 6.47083200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mg
_chemical_formula_sum 'Sr6 Mg2'
_cell_volume 356.04850076
_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 0.17102400 0.82897600 0.75000000 1.0
Sr Sr1 1 0.65795100 0.82897600 0.75000000 1.0
Sr Sr2 1 0.17102400 0.34204900 0.75000000 1.0
Sr Sr3 1 0.82897600 0.17102400 0.25000000 1.0
Sr Sr4 1 0.82897600 0.65795100 0.25000000 1.0
Sr Sr5 1 0.34204900 0.17102400 0.25000000 1.0
Mg Mg6 1 0.66666700 0.33333300 0.75000000 1.0
Mg Mg7 1 0.33333300 0.66666700 0.25000000 1.0
