LaMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026751 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LaMg14Mo

MP-ID

mp-1026751

Elements

Sites

Density

2.5710

g/cm³

Volume

371.45

Å³

Cell a

6.4937

Cell b

6.4937

Cell c

10.1715

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.76	5.6237	49.9	(1,0,-1,0)
17.44	5.0857	13.5	(0,0,0,2)
18.02	4.9216	2.4	(1,0,-1,1)
23.59	3.7720	37.9	(1,0,-1,2)
27.47	3.2468	13.2	(2,-1,-1,0)
28.87	3.0931	1.5	(2,-1,-1,1)
30.79	2.9036	1.9	(1,0,-1,3)
31.83	2.8119	30.6	(2,0,-2,0)
32.72	2.7367	5.5	(2,-1,-1,2)
32.72	2.7367	11.1	(1,1,-2,2)
33.05	2.7102	1.0	(2,0,-2,1)
35.30	2.5429	22.9	(0,0,0,4)
36.51	2.4608	100.0	(2,0,-2,2)
38.87	2.3170	10.4	(1,0,-1,4)
42.53	2.1256	5.2	(3,-1,-2,0)
42.53	2.1256	2.6	(1,2,-3,0)
45.30	2.0020	7.0	(2,-1,-1,4)
46.29	1.9612	13.1	(3,-1,-2,2)
48.25	1.8860	18.6	(2,0,-2,4)
48.57	1.8746	1.8	(3,0,-3,0)
51.99	1.7589	2.9	(3,0,-3,2)
51.99	1.7589	1.5	(0,3,-3,2)
56.42	1.6308	2.2	(3,-1,-2,4)
56.42	1.6308	4.4	(2,1,-3,4)

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Energy Properties

Formation Energy/atom

0.17846

eV/atom

Energy/atom

-2.23455

eV/atom

Energy above Hull

0.2059

eV/atom

Uncorrected Energy

-2.2346

eV/atom

Volume/atom

23.22

Å³

c/a Ratio

1.5664

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3427

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.9284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2152

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.412

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026751

Reference Citation

The crystal structure and related material properties of LaMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026751, 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_LaMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49368083
_cell_length_b   6.49368028
_cell_length_c   10.17145673
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg14Mo
_chemical_formula_sum   'La1 Mg14 Mo1'
_cell_volume   371.44594062
_cell_formula_units_Z   1
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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17923611  0.83961755  0.12500000  1.0
  Mg  Mg2  1  0.16383073  0.83191486  0.62500000  1.0
  Mg  Mg3  1  0.66038245  0.32076389  0.12500000  1.0
  Mg  Mg4  1  0.66808514  0.33616927  0.62500000  1.0
  Mg  Mg5  1  0.66038245  0.83961755  0.12500000  1.0
  Mg  Mg6  1  0.66808514  0.83191486  0.62500000  1.0
  Mg  Mg7  1  0.33175137  0.16824863  0.39162337  1.0
  Mg  Mg8  1  0.33175137  0.16824863  0.85837663  1.0
  Mg  Mg9  1  0.33175137  0.66350374  0.39162337  1.0
  Mg  Mg10  1  0.33175137  0.66350374  0.85837663  1.0
  Mg  Mg11  1  0.83649626  0.16824863  0.39162337  1.0
  Mg  Mg12  1  0.83649626  0.16824863  0.85837663  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36718680  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88281320  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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