Mg14CrMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026507 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrMo

MP-ID

mp-1026507

Elements

Sites

Density

2.3897

g/cm³

Volume

339.24

Å³

Cell a

6.2958

Cell b

6.1859

Cell c

10.0007

α Angle

90.00

β Angle

90.00

γ Angle

119.42

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
8.84	10.0007	93.0	(0,0,1)
16.16	5.4837	24.3	(1,0,0)
16.45	5.3880	4.0	(1,-1,0)
16.45	5.3880	4.0	(0,1,0)
17.74	5.0004	17.1	(0,0,2)
18.45	4.8083	31.9	(1,0,1)
18.71	4.7434	5.6	(1,-1,1)
18.71	4.7434	5.6	(0,1,1)
24.09	3.6949	13.6	(1,0,2)
24.28	3.6652	5.2	(1,-1,2)
26.74	3.3336	2.8	(0,0,3)
28.36	3.1473	2.0	(2,-1,0)
28.87	3.0930	5.1	(1,-2,0)
29.76	3.0021	3.3	(2,-1,1)
30.25	2.9549	8.1	(1,-2,1)
31.40	2.8485	7.0	(1,0,3)
31.56	2.8349	2.7	(1,-1,3)
32.66	2.7418	24.0	(2,0,0)
33.26	2.6940	52.2	(2,-2,0)
33.65	2.6636	2.6	(2,-1,2)
33.90	2.6443	5.8	(2,0,1)
34.08	2.6304	6.3	(1,-2,2)
34.48	2.6013	11.4	(2,-2,1)
35.92	2.5002	70.8	(0,0,4)

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Energy Properties

Formation Energy/atom

0.18995

eV/atom

Energy/atom

-2.51788

eV/atom

Energy above Hull

0.1900

eV/atom

Uncorrected Energy

-2.5179

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.5885

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4092

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007100

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

0.736

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgknb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026507

Reference Citation

The crystal structure and related material properties of Mg14CrMo were obtained from the Materials Project database (MP-ID: mp-1026507, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg14CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29579086
_cell_length_b   6.18590761
_cell_length_c   10.00072567
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.42430996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrMo
_chemical_formula_sum   'Mg14 Cr1 Mo1'
_cell_volume   339.23926014
_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  0.16848023  0.33423962  0.62500000  1.0
  Mg  Mg1  1  0.16670946  0.83335423  0.62500000  1.0
  Mg  Mg2  1  0.66643306  0.33388412  0.12500000  1.0
  Mg  Mg3  1  0.66445766  0.33317250  0.62500000  1.0
  Mg  Mg4  1  0.66643306  0.83254793  0.12500000  1.0
  Mg  Mg5  1  0.66445766  0.83128416  0.62500000  1.0
  Mg  Mg6  1  0.32731011  0.16018354  0.36300224  1.0
  Mg  Mg7  1  0.32731011  0.16018354  0.88699776  1.0
  Mg  Mg8  1  0.32731011  0.66712758  0.36300224  1.0
  Mg  Mg9  1  0.32731011  0.66712758  0.88699776  1.0
  Mg  Mg10  1  0.84057977  0.17029039  0.37233409  1.0
  Mg  Mg11  1  0.84057977  0.17029039  0.87766591  1.0
  Mg  Mg12  1  0.84409700  0.67204900  0.36817324  1.0
  Mg  Mg13  1  0.84409700  0.67204900  0.88182676  1.0
  Cr  Cr14  1  0.16682289  0.33341095  0.12500000  1.0
  Mo  Mo15  1  0.15761198  0.82880549  0.12500000  1.0

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