LaMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017474 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Mo

MP-ID

mp-1017474

Elements

Sites

Density

3.4368

g/cm³

Volume

367.86

Å³

Cell a

4.9589

Cell b

6.4508

Cell c

11.4997

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.41	5.7499	36.2	(0,0,2)
15.75	5.6261	100.0	(0,1,1)
17.89	4.9589	1.7	(1,0,0)
23.69	3.7552	16.8	(1,0,2)
23.92	3.7201	11.2	(1,1,1)
27.06	3.2953	14.0	(0,1,3)
27.66	3.2254	14.4	(0,2,0)
31.81	2.8130	44.1	(0,2,2)
32.63	2.7446	25.3	(1,1,3)
36.11	2.4872	59.1	(1,0,4)
36.23	2.4795	31.6	(2,0,0)
36.73	2.4468	60.4	(1,2,2)
39.58	2.2768	7.0	(2,0,2)
39.73	2.2689	19.9	(2,1,1)
42.78	2.1136	8.4	(0,3,1)
45.70	1.9852	18.0	(1,1,5)
45.80	1.9813	6.6	(2,1,3)
46.08	1.9696	13.1	(1,2,4)
46.18	1.9657	7.1	(2,2,0)
46.72	1.9444	1.4	(1,3,1)
48.55	1.8754	2.6	(0,3,3)
48.97	1.8601	25.7	(2,2,2)
51.09	1.7877	4.4	(1,0,6)
52.14	1.7541	7.4	(1,3,3)

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Energy Properties

Formation Energy/atom

0.25339

eV/atom

Energy/atom

-2.94217

eV/atom

Energy above Hull

0.3083

eV/atom

Uncorrected Energy

-2.9422

eV/atom

Volume/atom

22.99

Å³

c/a Ratio

2.3190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0105

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017474

Reference Citation

The crystal structure and related material properties of LaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017474, 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   4.95889100
_cell_length_b   6.45076400
_cell_length_c   11.49971800
_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   367.86028795
_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  0.00000000  0.50000000  0.30095700  1.0
  La  La1  1  0.00000000  0.00000000  0.80095700  1.0
  Mg  Mg2  1  0.00000000  0.25900100  0.07247500  1.0
  Mg  Mg3  1  0.00000000  0.74099900  0.07247500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33523100  1.0
  Mg  Mg5  1  0.50000000  0.76191600  0.42799400  1.0
  Mg  Mg6  1  0.50000000  0.23808400  0.42799400  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.17152300  1.0
  Mg  Mg8  1  0.00000000  0.75900100  0.57247500  1.0
  Mg  Mg9  1  0.00000000  0.24099900  0.57247500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83523100  1.0
  Mg  Mg11  1  0.50000000  0.26191600  0.92799400  1.0
  Mg  Mg12  1  0.50000000  0.73808400  0.92799400  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.67152300  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.19135000  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.69135000  1.0

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