Mg14CrBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026478 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrBi

MP-ID

mp-1026478

Elements

Sites

Density

2.7436

g/cm³

Volume

363.90

Å³

Cell a

6.3508

Cell b

6.3508

Cell c

10.4183

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
8.49	10.4183	30.2	(0,0,0,1)
16.12	5.5000	54.2	(1,0,-1,0)
17.02	5.2091	16.2	(0,0,0,2)
18.24	4.8638	41.2	(1,0,-1,1)
23.52	3.7821	45.8	(1,0,-1,2)
25.65	3.4728	4.6	(0,0,0,3)
28.10	3.1754	14.9	(2,-1,-1,0)
29.41	3.0374	14.4	(2,-1,-1,1)
30.44	2.9364	13.5	(1,0,-1,3)
32.56	2.7500	30.5	(2,0,-2,0)
33.04	2.7114	19.7	(2,-1,-1,2)
33.71	2.6589	10.6	(2,0,-2,1)
34.43	2.6046	25.8	(0,0,0,4)
36.96	2.4319	100.0	(2,0,-2,2)
38.23	2.3540	13.3	(1,0,-1,4)
38.41	2.3434	2.1	(2,-1,-1,3)
38.41	2.3434	4.3	(1,1,-2,3)
41.90	2.1559	4.8	(2,0,-2,3)
43.54	2.0788	9.3	(3,-1,-2,0)
44.44	2.0386	3.2	(3,-1,-2,1)
44.44	2.0386	6.4	(2,1,-3,1)
45.02	2.0138	8.6	(2,-1,-1,4)
46.61	1.9485	3.9	(1,0,-1,5)
47.07	1.9307	10.0	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.08362

eV/atom

Energy/atom

-2.18948

eV/atom

Energy above Hull

0.1115

eV/atom

Uncorrected Energy

-2.1895

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

1.6405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1952

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011530

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

0.6564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1865

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.788

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026478

Reference Citation

The crystal structure and related material properties of Mg14CrBi were obtained from the Materials Project database (MP-ID: mp-1026478, 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_Mg14CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35079367
_cell_length_b   6.35079315
_cell_length_c   10.41826459
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrBi
_chemical_formula_sum   'Mg14 Cr1 Bi1'
_cell_volume   363.89993189
_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  0.16606885  0.83303393  0.12500000  1.0
  Mg  Mg1  1  0.16515309  0.83257604  0.62500000  1.0
  Mg  Mg2  1  0.66696607  0.33393115  0.12500000  1.0
  Mg  Mg3  1  0.66742396  0.33484691  0.62500000  1.0
  Mg  Mg4  1  0.66696607  0.83303393  0.12500000  1.0
  Mg  Mg5  1  0.66742396  0.83257604  0.62500000  1.0
  Mg  Mg6  1  0.33310623  0.16689377  0.36533772  1.0
  Mg  Mg7  1  0.33310623  0.16689377  0.88466228  1.0
  Mg  Mg8  1  0.33310623  0.66621345  0.36533772  1.0
  Mg  Mg9  1  0.33310623  0.66621345  0.88466228  1.0
  Mg  Mg10  1  0.83378655  0.16689377  0.36533772  1.0
  Mg  Mg11  1  0.83378655  0.16689377  0.88466228  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37375446  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87624554  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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