Mg14NbCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026535 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbCr

MP-ID

mp-1026535

Elements

Sites

Density

2.3320

g/cm³

Volume

345.48

Å³

Cell a

6.3107

Cell b

6.3107

Cell c

10.0172

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
8.83	10.0172	4.7	(0,0,0,1)
16.22	5.4652	15.3	(1,0,-1,0)
16.22	5.4652	7.6	(0,1,-1,0)
17.71	5.0086	5.6	(0,0,0,2)
18.49	4.7976	5.2	(1,0,-1,1)
24.10	3.6925	4.7	(1,0,-1,2)
24.10	3.6925	9.5	(1,-1,0,2)
28.28	3.1553	1.8	(2,-1,-1,0)
28.28	3.1553	3.6	(1,1,-2,0)
29.68	3.0096	1.6	(2,-1,-1,1)
31.40	2.8493	1.4	(1,0,-1,3)
32.77	2.7326	26.7	(2,0,-2,0)
33.57	2.6697	6.6	(2,-1,-1,2)
35.86	2.5043	25.0	(0,0,0,4)
37.49	2.3988	100.0	(2,0,-2,2)
39.59	2.2767	4.6	(1,0,-1,4)
43.83	2.0656	1.6	(2,1,-3,0)
44.80	2.0231	1.1	(3,-1,-2,1)
46.28	1.9616	1.7	(1,1,-2,4)
47.62	1.9096	5.9	(3,-1,-2,2)
49.36	1.8463	16.1	(2,0,-2,4)
50.07	1.8217	1.1	(3,0,-3,0)
53.53	1.7120	1.1	(3,0,-3,2)
57.74	1.5967	1.1	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.17435

eV/atom

Energy/atom

-2.48696

eV/atom

Energy above Hull

0.1771

eV/atom

Uncorrected Energy

-2.4870

eV/atom

Volume/atom

21.59

Å³

c/a Ratio

1.5874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6437

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013440

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

0.744

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026535

Reference Citation

The crystal structure and related material properties of Mg14NbCr were obtained from the Materials Project database (MP-ID: mp-1026535, 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_Mg14NbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31064579
_cell_length_b   6.31064529
_cell_length_c   10.01719767
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbCr
_chemical_formula_sum   'Mg14 Nb1 Cr1'
_cell_volume   345.48121500
_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  0.16978733  0.83489316  0.12500000  1.0
  Mg  Mg1  1  0.16692087  0.83345994  0.62500000  1.0
  Mg  Mg2  1  0.66510684  0.33021267  0.12500000  1.0
  Mg  Mg3  1  0.66654006  0.33307913  0.62500000  1.0
  Mg  Mg4  1  0.66510684  0.83489316  0.12500000  1.0
  Mg  Mg5  1  0.66654006  0.83345994  0.62500000  1.0
  Mg  Mg6  1  0.32822884  0.17177116  0.37386439  1.0
  Mg  Mg7  1  0.32822884  0.17177116  0.87613561  1.0
  Mg  Mg8  1  0.32822884  0.65645868  0.37386439  1.0
  Mg  Mg9  1  0.32822884  0.65645868  0.87613561  1.0
  Mg  Mg10  1  0.84354132  0.17177116  0.37386439  1.0
  Mg  Mg11  1  0.84354132  0.17177116  0.87613561  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37354728  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87645272  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.12500000  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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