Mg14NbCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026539 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NbCr

MP-ID

mp-1026539

Elements

Sites

Density

2.3501

g/cm³

Volume

342.81

Å³

Cell a

6.3194

Cell b

6.2137

Cell c

10.0256

α Angle

90.00

β Angle

90.00

γ Angle

119.45

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
8.82	10.0256	46.0	(0,0,1)
16.11	5.5029	12.3	(1,0,0)
16.38	5.4109	3.8	(1,-1,0)
17.69	5.0128	8.8	(0,0,2)
18.39	4.8240	16.3	(1,0,1)
18.63	4.7617	5.3	(1,-1,1)
24.01	3.7058	7.3	(1,0,2)
24.20	3.6773	2.7	(1,-1,2)
26.67	3.3419	1.8	(0,0,3)
28.73	3.1069	2.6	(1,-2,0)
29.65	3.0131	1.8	(2,-1,1)
30.11	2.9676	4.4	(1,-2,1)
31.32	2.8564	3.8	(1,0,3)
31.46	2.8433	1.5	(1,-1,3)
32.54	2.7515	13.2	(2,0,0)
33.11	2.7055	13.9	(2,-2,0)
33.11	2.7055	13.9	(0,2,0)
33.53	2.6726	1.3	(2,-1,2)
33.78	2.6533	3.1	(2,0,1)
33.95	2.6408	3.3	(1,-2,2)
34.33	2.6120	6.0	(2,-2,1)
35.83	2.5064	38.5	(0,0,4)
37.28	2.4120	53.8	(2,0,2)
37.79	2.3808	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.16180

eV/atom

Energy/atom

-2.49951

eV/atom

Energy above Hull

0.1646

eV/atom

Uncorrected Energy

-2.4995

eV/atom

Volume/atom

21.43

Å³

c/a Ratio

1.5865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1508

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009190

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

1.3552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1064

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026539

Reference Citation

The crystal structure and related material properties of Mg14NbCr were obtained from the Materials Project database (MP-ID: mp-1026539, 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_Mg14NbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31936935
_cell_length_b   6.21373438
_cell_length_c   10.02560881
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.44856598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbCr
_chemical_formula_sum   'Mg14 Nb1 Cr1'
_cell_volume   342.81064341
_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  0.16653881  0.33326890  0.62500000  1.0
  Mg  Mg1  1  0.16713878  0.83356889  0.62500000  1.0
  Mg  Mg2  1  0.66463151  0.32969937  0.12500000  1.0
  Mg  Mg3  1  0.66566457  0.33259830  0.62500000  1.0
  Mg  Mg4  1  0.66463151  0.83493114  0.12500000  1.0
  Mg  Mg5  1  0.66566457  0.83306527  0.62500000  1.0
  Mg  Mg6  1  0.32865491  0.16612361  0.36679538  1.0
  Mg  Mg7  1  0.32865491  0.16612361  0.88320462  1.0
  Mg  Mg8  1  0.32865491  0.66253230  0.36679538  1.0
  Mg  Mg9  1  0.32865491  0.66253230  0.88320462  1.0
  Mg  Mg10  1  0.84091613  0.17045856  0.37161999  1.0
  Mg  Mg11  1  0.84091613  0.17045856  0.87838001  1.0
  Mg  Mg12  1  0.84029462  0.67014781  0.36981670  1.0
  Mg  Mg13  1  0.84029462  0.67014781  0.88018330  1.0
  Nb  Nb14  1  0.15938148  0.32969024  0.12500000  1.0
  Cr  Cr15  1  0.16930763  0.83465331  0.12500000  1.0

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