Mg14CuMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026880 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuMo

MP-ID

mp-1026880

Elements

Sites

Density

2.4969

g/cm³

Volume

332.36

Å³

Cell a

6.2454

Cell b

6.2800

Cell c

9.8033

α Angle

90.00

β Angle

90.00

γ Angle

120.18

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
9.02	9.8033	60.9	(0,0,1)
16.33	5.4286	2.0	(1,-1,0)
16.42	5.3987	15.6	(1,0,0)
18.10	4.9016	10.8	(0,0,2)
18.68	4.7490	2.5	(1,-1,1)
18.76	4.7290	20.3	(1,0,1)
24.47	3.6380	1.2	(1,-1,2)
24.53	3.6290	8.4	(1,0,2)
27.29	3.2678	1.3	(0,0,3)
28.42	3.1400	3.5	(1,-2,0)
29.88	2.9903	5.5	(1,-2,1)
32.02	2.7955	4.2	(1,0,3)
33.00	2.7143	14.0	(2,-2,0)
33.00	2.7143	14.0	(0,2,0)
33.19	2.6993	13.7	(2,0,0)
33.90	2.6440	4.2	(1,-2,2)
34.28	2.6159	7.4	(2,-2,1)
34.46	2.6025	3.7	(2,0,1)
36.67	2.4508	34.9	(0,0,4)
37.89	2.3745	100.0	(2,-2,2)
38.06	2.3645	49.4	(2,0,2)
39.81	2.2641	3.8	(1,-2,3)
40.42	2.2316	3.0	(1,0,4)
43.34	2.0879	6.9	(2,-2,3)

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Energy Properties

Formation Energy/atom

0.14437

eV/atom

Energy/atom

-2.21634

eV/atom

Energy above Hull

0.1629

eV/atom

Uncorrected Energy

-2.2163

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

1.5697

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.3889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2425

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.754

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026880

Reference Citation

The crystal structure and related material properties of Mg14CuMo were obtained from the Materials Project database (MP-ID: mp-1026880, 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_Mg14CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24539359
_cell_length_b   6.27998842
_cell_length_c   9.80326142
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.18341199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuMo
_chemical_formula_sum   'Mg14 Cu1 Mo1'
_cell_volume   332.36420613
_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
  Mg  Mg0  1  0.16998849  0.33499375  0.62500000  1.0
  Mg  Mg1  1  0.17048081  0.83523991  0.62500000  1.0
  Mg  Mg2  1  0.66842331  0.33863300  0.12500000  1.0
  Mg  Mg3  1  0.66518745  0.33268896  0.62500000  1.0
  Mg  Mg4  1  0.66842331  0.82978931  0.12500000  1.0
  Mg  Mg5  1  0.66518745  0.83249749  0.62500000  1.0
  Mg  Mg6  1  0.32279391  0.15941497  0.35742242  1.0
  Mg  Mg7  1  0.32279391  0.15941497  0.89257758  1.0
  Mg  Mg8  1  0.32279391  0.66337993  0.35742242  1.0
  Mg  Mg9  1  0.32279391  0.66337993  0.89257758  1.0
  Mg  Mg10  1  0.84132043  0.17066071  0.36568555  1.0
  Mg  Mg11  1  0.84132043  0.17066071  0.88431445  1.0
  Mg  Mg12  1  0.84472638  0.67236369  0.36907774  1.0
  Mg  Mg13  1  0.84472638  0.67236369  0.88092226  1.0
  Cu  Cu14  1  0.16735979  0.33367939  0.12500000  1.0
  Mo  Mo15  1  0.16168015  0.83083957  0.12500000  1.0

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