LaMg6Mo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017483 · Space group: Amm2 (#38)
Basic Information
Formula
LaMg6Mo
MP-ID
mp-1017483
Elements
3
Sites
16
Density
3.4401
g/cm³
Volume
367.50
ų
Cell a
5.1656
Å
Cell b
6.0161
Å
Cell c
11.8257
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.98 | 5.9129 | 74.8 | (0,0,2) |
| 16.53 | 5.3621 | 3.3 | (0,1,1) |
| 17.17 | 5.1656 | 52.4 | (1,0,0) |
| 22.86 | 3.8902 | 50.5 | (1,0,2) |
| 23.92 | 3.7202 | 6.3 | (1,1,1) |
| 27.04 | 3.2972 | 1.4 | (0,1,3) |
| 29.70 | 3.0080 | 14.1 | (0,2,0) |
| 30.23 | 2.9564 | 21.3 | (0,0,4) |
| 32.21 | 2.7793 | 3.5 | (1,1,3) |
| 33.42 | 2.6810 | 41.8 | (0,2,2) |
| 34.50 | 2.5994 | 18.5 | (1,2,0) |
| 34.73 | 2.5828 | 41.7 | (2,0,0) |
| 34.97 | 2.5659 | 69.2 | (1,0,4) |
| 37.81 | 2.3796 | 100.0 | (1,2,2) |
| 38.02 | 2.3668 | 15.1 | (2,0,2) |
| 41.00 | 2.2012 | 2.2 | (0,1,5) |
| 42.89 | 2.1085 | 9.4 | (0,2,4) |
| 46.05 | 1.9710 | 3.5 | (0,0,6) |
| 46.33 | 1.9596 | 8.2 | (2,2,0) |
| 46.52 | 1.9522 | 16.8 | (1,2,4) |
| 46.70 | 1.9451 | 12.5 | (2,0,4) |
| 48.97 | 1.8601 | 27.9 | (2,2,2) |
| 49.50 | 1.8415 | 7.4 | (1,0,6) |
| 53.20 | 1.7219 | 2.7 | (3,0,0) |
Energy Properties
Formation Energy/atom
0.26083
eV/atom
Energy/atom
-2.93473
eV/atom
Energy above Hull
0.3158
eV/atom
Uncorrected Energy
-2.9347
eV/atom
Volume/atom
22.97
ų
c/a Ratio
2.2893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5178
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
1.0275
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.856%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2990
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.163
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
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-1017483
Reference Citation
The crystal structure and related material properties of LaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017483, 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_LaMg6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16558800
_cell_length_b 6.01607700
_cell_length_c 11.82569200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Mo
_chemical_formula_sum 'La2 Mg12 Mo2'
_cell_volume 367.50200624
_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 0.50000000 0.00000000 0.17432700 1.0
La La1 1 0.50000000 0.50000000 0.67432700 1.0
Mg Mg2 1 0.50000000 0.24993100 0.42217700 1.0
Mg Mg3 1 0.50000000 0.75006900 0.42217700 1.0
Mg Mg4 1 0.00000000 0.73352600 0.08304500 1.0
Mg Mg5 1 0.00000000 0.26647400 0.08304500 1.0
Mg Mg6 1 0.00000000 0.00000000 0.34099000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.30914400 1.0
Mg Mg8 1 0.50000000 0.74993100 0.92217700 1.0
Mg Mg9 1 0.50000000 0.25006900 0.92217700 1.0
Mg Mg10 1 0.00000000 0.23352600 0.58304500 1.0
Mg Mg11 1 0.00000000 0.76647400 0.58304500 1.0
Mg Mg12 1 0.00000000 0.50000000 0.84099000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.80914400 1.0
Mo Mo14 1 0.50000000 0.50000000 0.16509100 1.0
Mo Mo15 1 0.50000000 0.00000000 0.66509100 1.0
