LaMg2
传统材料 TRAMP-ID: mp-1094161 · Space group: P-62m (#189)
Basic Information
Formula
LaMg2
MP-ID
mp-1094161
Elements
2
Sites
6
Density
3.6288
g/cm³
Volume
171.61
ų
Cell a
6.0836
Å
Cell b
6.0836
Å
Cell c
5.3542
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 16.56 | 5.3542 | 40.0 | (0,0,0,1) |
| 16.83 | 5.2686 | 23.8 | (1,0,-1,0) |
| 23.69 | 3.7554 | 10.4 | (1,-1,0,1) |
| 23.69 | 3.7554 | 20.7 | (1,0,-1,1) |
| 29.36 | 3.0418 | 45.5 | (2,-1,-1,0) |
| 33.47 | 2.6771 | 20.9 | (0,0,0,2) |
| 33.89 | 2.6448 | 100.0 | (2,-1,-1,1) |
| 34.03 | 2.6343 | 6.8 | (2,0,-2,0) |
| 37.69 | 2.3867 | 6.5 | (1,0,-1,2) |
| 38.07 | 2.3637 | 5.6 | (2,0,-2,1) |
| 45.12 | 2.0096 | 28.0 | (2,-1,-1,2) |
| 45.55 | 1.9913 | 5.5 | (3,-1,-2,0) |
| 48.48 | 1.8777 | 5.0 | (2,0,-2,2) |
| 48.79 | 1.8664 | 6.9 | (3,-1,-2,1) |
| 51.18 | 1.7847 | 2.2 | (0,0,0,3) |
| 52.08 | 1.7562 | 5.6 | (3,-3,0,0) |
| 52.08 | 1.7562 | 11.1 | (3,0,-3,0) |
| 54.27 | 1.6904 | 3.2 | (1,0,-1,3) |
| 55.03 | 1.6687 | 11.5 | (3,0,-3,1) |
| 57.70 | 1.5978 | 5.4 | (3,-1,-2,2) |
| 60.11 | 1.5393 | 18.8 | (2,-1,-1,3) |
| 60.91 | 1.5209 | 3.8 | (4,-2,-2,0) |
| 60.91 | 1.5209 | 1.9 | (2,2,-4,0) |
| 62.90 | 1.4776 | 1.3 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.02704
eV/atom
Energy/atom
-2.70528
eV/atom
Energy above Hull
0.1339
eV/atom
Uncorrected Energy
-2.7053
eV/atom
Volume/atom
28.60
ų
c/a Ratio
0.8801
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0496
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000290
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
0.778
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-1094161
Reference Citation
The crystal structure and related material properties of LaMg2 were obtained from the Materials Project database (MP-ID: mp-1094161, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08362629
_cell_length_b 6.08362629
_cell_length_c 5.35419600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La2 Mg4'
_cell_volume 171.61290357
_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
La La0 1 0.66666700 0.33333300 0.50000000 1.0
La La1 1 0.33333300 0.66666700 0.50000000 1.0
Mg Mg2 1 0.00000000 0.69971600 0.00000000 1.0
Mg Mg3 1 0.69971600 0.00000000 0.00000000 1.0
Mg Mg4 1 0.30028400 0.30028400 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
