SrMg2
传统材料 TRAMP-ID: mp-1094457 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SrMg2
MP-ID
mp-1094457
Elements
2
Sites
6
Density
2.2429
g/cm³
Volume
201.71
ų
Cell a
3.7163
Å
Cell b
3.7163
Å
Cell c
16.8646
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 |
|---|---|---|---|
| 10.49 | 8.4323 | 48.9 | (0,0,0,2) |
| 21.07 | 4.2162 | 17.9 | (0,0,0,4) |
| 27.72 | 3.2184 | 24.8 | (1,0,-1,0) |
| 28.23 | 3.1614 | 30.5 | (1,0,-1,1) |
| 29.71 | 3.0069 | 6.9 | (1,0,-1,2) |
| 31.84 | 2.8108 | 21.8 | (0,0,0,6) |
| 32.04 | 2.7931 | 100.0 | (1,0,-1,3) |
| 35.08 | 2.5583 | 7.4 | (1,0,-1,4) |
| 38.67 | 2.3285 | 7.8 | (1,0,-1,5) |
| 42.71 | 2.1171 | 14.3 | (1,0,-1,6) |
| 42.90 | 2.1081 | 1.0 | (0,0,0,8) |
| 47.12 | 1.9287 | 12.0 | (1,0,-1,7) |
| 49.02 | 1.8582 | 19.9 | (2,-1,-1,0) |
| 50.28 | 1.8146 | 6.3 | (2,-1,-1,2) |
| 53.92 | 1.7004 | 8.5 | (2,-1,-1,4) |
| 54.40 | 1.6865 | 2.1 | (0,0,0,10) |
| 56.86 | 1.6194 | 17.0 | (1,0,-1,9) |
| 57.25 | 1.6092 | 3.1 | (2,0,-2,0) |
| 57.53 | 1.6020 | 4.1 | (2,0,-2,1) |
| 58.38 | 1.5807 | 1.0 | (2,0,-2,2) |
| 59.65 | 1.5501 | 20.8 | (2,-1,-1,6) |
| 59.78 | 1.5471 | 10.7 | (2,0,-2,3) |
| 59.78 | 1.5471 | 5.4 | (2,-2,0,3) |
| 61.70 | 1.5034 | 1.4 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.19632
eV/atom
Energy/atom
-7.63177
eV/atom
Energy above Hull
0.2865
eV/atom
Uncorrected Energy
-1.4360
eV/atom
Volume/atom
33.62
ų
c/a Ratio
4.5380
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4144
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002050
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
0.642
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-1094457
Reference Citation
The crystal structure and related material properties of SrMg2 were obtained from the Materials Project database (MP-ID: mp-1094457, 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 3.71633790
_cell_length_b 3.71633790
_cell_length_c 16.86461300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999820
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg2
_chemical_formula_sum 'Sr2 Mg4'
_cell_volume 201.71463456
_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 0.75000000 1.0
Sr Sr1 1 0.33333300 0.66666700 0.25000000 1.0
Mg Mg2 1 0.33333300 0.66666700 0.92636200 1.0
Mg Mg3 1 0.33333300 0.66666700 0.57363800 1.0
Mg Mg4 1 0.66666700 0.33333300 0.42636200 1.0
Mg Mg5 1 0.66666700 0.33333300 0.07363800 1.0
