Mg14CoBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028375 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CoBi

MP-ID

mp-1028375

Elements

Sites

Density

2.8835

g/cm³

Volume

350.24

Å³

Cell a

6.2609

Cell b

6.2609

Cell c

10.3172

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
8.57	10.3172	32.1	(0,0,0,1)
16.35	5.4221	92.2	(1,0,-1,0)
17.19	5.1586	27.7	(0,0,0,2)
18.49	4.7997	52.5	(1,0,-1,1)
23.81	3.7374	70.7	(1,0,-1,2)
25.91	3.4391	9.4	(0,0,0,3)
28.51	3.1305	24.0	(2,-1,-1,0)
29.83	2.9956	6.9	(2,-1,-1,1)
29.83	2.9956	13.8	(1,1,-2,1)
30.79	2.9042	21.1	(1,0,-1,3)
33.04	2.7111	31.3	(2,0,-2,0)
33.04	2.7111	15.7	(0,2,-2,0)
33.48	2.6762	31.0	(2,-1,-1,2)
34.20	2.6220	10.4	(2,0,-2,1)
34.20	2.6220	5.2	(0,2,-2,1)
34.78	2.5793	37.0	(0,0,0,4)
37.48	2.3998	100.0	(2,0,-2,2)
37.48	2.3998	50.0	(0,2,-2,2)
38.66	2.3292	21.9	(1,0,-1,4)
38.90	2.3150	2.3	(2,-1,-1,3)
38.90	2.3150	4.5	(1,1,-2,3)
42.46	2.1291	5.7	(2,0,-2,3)
44.19	2.0494	13.4	(3,-1,-2,0)
45.10	2.0101	12.6	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

0.07820

eV/atom

Energy/atom

-2.03743

eV/atom

Energy above Hull

0.1067

eV/atom

Uncorrected Energy

-2.0374

eV/atom

Volume/atom

21.89

Å³

c/a Ratio

1.6479

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0238

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.3613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2131

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.154

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgngx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028375

Reference Citation

The crystal structure and related material properties of Mg14CoBi were obtained from the Materials Project database (MP-ID: mp-1028375, 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_Mg14CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26091613
_cell_length_b   6.26091563
_cell_length_c   10.31719939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoBi
_chemical_formula_sum   'Mg14 Co1 Bi1'
_cell_volume   350.24196602
_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  0.15844504  0.82922202  0.12500000  1.0
  Mg  Mg1  1  0.16811814  0.83405857  0.62500000  1.0
  Mg  Mg2  1  0.67077798  0.34155496  0.12500000  1.0
  Mg  Mg3  1  0.66594143  0.33188186  0.62500000  1.0
  Mg  Mg4  1  0.67077798  0.82922202  0.12500000  1.0
  Mg  Mg5  1  0.66594143  0.83405857  0.62500000  1.0
  Mg  Mg6  1  0.32805032  0.17194968  0.35148039  1.0
  Mg  Mg7  1  0.32805032  0.17194968  0.89851961  1.0
  Mg  Mg8  1  0.32805032  0.65610164  0.35148039  1.0
  Mg  Mg9  1  0.32805032  0.65610164  0.89851961  1.0
  Mg  Mg10  1  0.84389836  0.17194968  0.35148039  1.0
  Mg  Mg11  1  0.84389836  0.17194968  0.89851961  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37576826  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87423174  1.0
  Co  Co14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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