Mg14CrMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026498 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrMo

MP-ID

mp-1026498

Elements

Sites

Density

2.3969

g/cm³

Volume

338.22

Å³

Cell a

6.2560

Cell b

6.2560

Cell c

9.9788

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
8.86	9.9788	17.2	(0,0,0,1)
16.36	5.4179	24.1	(1,-1,0,0)
16.36	5.4178	48.1	(1,0,-1,0)
17.78	4.9894	17.5	(0,0,0,2)
18.64	4.7613	5.9	(1,-1,0,1)
18.64	4.7613	5.9	(0,1,-1,1)
18.64	4.7613	5.9	(1,0,-1,1)
24.25	3.6702	14.5	(1,-1,0,2)
24.25	3.6702	14.5	(0,1,-1,2)
24.25	3.6702	14.5	(1,0,-1,2)
28.54	3.1280	11.2	(2,-1,-1,0)
28.54	3.1280	5.6	(1,1,-2,0)
29.94	2.9848	1.7	(1,-2,1,1)
29.94	2.9848	1.7	(2,-1,-1,1)
29.94	2.9848	1.7	(1,1,-2,1)
31.56	2.8347	1.4	(1,-1,0,3)
31.56	2.8347	2.9	(1,0,-1,3)
33.07	2.7089	26.8	(2,-2,0,0)
33.07	2.7089	26.8	(0,2,-2,0)
33.07	2.7089	26.8	(2,0,-2,0)
33.82	2.6502	6.8	(1,-2,1,2)
33.82	2.6502	6.8	(2,-1,-1,2)
33.82	2.6502	6.8	(1,1,-2,2)
34.30	2.6143	1.2	(2,-2,0,1)

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Energy Properties

Formation Energy/atom

0.20448

eV/atom

Energy/atom

-2.50335

eV/atom

Energy above Hull

0.2045

eV/atom

Uncorrected Energy

-6.0681

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

1.5951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1788

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021230

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

1.2996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2172

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.726

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaagjskp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026498

Reference Citation

The crystal structure and related material properties of Mg14CrMo were obtained from the Materials Project database (MP-ID: mp-1026498, 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_Mg14CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25599117
_cell_length_b   6.25599253
_cell_length_c   9.97878820
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00025309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrMo
_chemical_formula_sum   'Mg14 Cr1 Mo1'
_cell_volume   338.22030551
_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  0.16786322  0.83393122  0.12500000  1.0
  Mg  Mg1  1  0.16835697  0.83417806  0.62500000  1.0
  Mg  Mg2  1  0.66606889  0.33213628  0.12500000  1.0
  Mg  Mg3  1  0.66582203  0.33164302  0.62500000  1.0
  Mg  Mg4  1  0.66606837  0.83393157  0.12500000  1.0
  Mg  Mg5  1  0.66582174  0.83417825  0.62500000  1.0
  Mg  Mg6  1  0.32735171  0.17264796  0.37866460  1.0
  Mg  Mg7  1  0.32735171  0.17264796  0.87133540  1.0
  Mg  Mg8  1  0.32735226  0.65470485  0.37866461  1.0
  Mg  Mg9  1  0.32735226  0.65470485  0.87133539  1.0
  Mg  Mg10  1  0.84529516  0.17264767  0.37866455  1.0
  Mg  Mg11  1  0.84529516  0.17264767  0.87133545  1.0
  Mg  Mg12  1  0.83333293  0.66666720  0.37551287  1.0
  Mg  Mg13  1  0.83333293  0.66666720  0.87448713  1.0
  Cr  Cr14  1  0.16666806  0.33333345  0.12500000  1.0
  Mo  Mo15  1  0.16666655  0.33333283  0.62500000  1.0

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