LaMg2
传统材料 TRAMP-ID: mp-1095697 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LaMg2
MP-ID
mp-1095697
Elements
2
Sites
12
Density
3.6746
g/cm³
Volume
338.95
ų
Cell a
6.2161
Å
Cell b
6.2161
Å
Cell c
10.1291
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 |
|---|---|---|---|
| 16.47 | 5.3833 | 23.6 | (1,0,-1,0) |
| 16.47 | 5.3833 | 11.8 | (1,-1,0,0) |
| 17.51 | 5.0646 | 14.4 | (0,0,0,2) |
| 18.67 | 4.7536 | 34.2 | (1,0,-1,1) |
| 24.13 | 3.6887 | 14.7 | (1,0,-1,2) |
| 28.72 | 3.1080 | 72.1 | (2,-1,-1,0) |
| 31.27 | 2.8603 | 100.0 | (1,0,-1,3) |
| 33.29 | 2.6916 | 14.6 | (2,0,-2,0) |
| 33.84 | 2.6490 | 61.4 | (2,-1,-1,2) |
| 34.48 | 2.6014 | 34.4 | (2,0,-2,1) |
| 39.32 | 2.2914 | 3.8 | (1,0,-1,4) |
| 42.97 | 2.1047 | 17.5 | (2,0,-2,3) |
| 44.53 | 2.0347 | 5.2 | (3,-1,-2,0) |
| 45.47 | 1.9948 | 2.5 | (2,1,-3,1) |
| 45.47 | 1.9948 | 5.0 | (3,-1,-2,1) |
| 46.24 | 1.9632 | 2.0 | (2,-1,-1,4) |
| 47.98 | 1.8960 | 12.2 | (1,0,-1,5) |
| 48.20 | 1.8880 | 3.5 | (3,-1,-2,2) |
| 48.20 | 1.8880 | 1.8 | (3,-2,-1,2) |
| 50.89 | 1.7944 | 14.7 | (3,0,-3,0) |
| 52.51 | 1.7427 | 30.0 | (3,-1,-2,3) |
| 52.51 | 1.7427 | 15.0 | (3,-2,-1,3) |
| 54.23 | 1.6914 | 15.8 | (3,0,-3,2) |
| 54.34 | 1.6882 | 4.8 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
-0.07841
eV/atom
Energy/atom
-2.81073
eV/atom
Energy above Hull
0.0284
eV/atom
Uncorrected Energy
-12.8188
eV/atom
Volume/atom
28.25
ų
c/a Ratio
1.6295
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
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
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.849
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095697
Reference Citation
The crystal structure and related material properties of LaMg2 were obtained from the Materials Project database (MP-ID: mp-1095697, 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_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21607289
_cell_length_b 6.21607289
_cell_length_c 10.12909244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999691
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La4 Mg8'
_cell_volume 338.94823481
_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
La La0 1 0.33333300 0.66666700 0.42841103 1.0
La La1 1 0.66666700 0.33333300 0.57158897 1.0
La La2 1 0.66666700 0.33333300 0.92841103 1.0
La La3 1 0.33333300 0.66666700 0.07158897 1.0
Mg Mg4 1 0.00000000 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg6 1 0.83002859 0.16997141 0.25000000 1.0
Mg Mg7 1 0.83002859 0.66005519 0.25000000 1.0
Mg Mg8 1 0.33994481 0.16997141 0.25000000 1.0
Mg Mg9 1 0.16997141 0.83002859 0.75000000 1.0
Mg Mg10 1 0.16997141 0.33994481 0.75000000 1.0
Mg Mg11 1 0.66005519 0.83002859 0.75000000 1.0
