Mg14BiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026431 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14BiB

MP-ID

mp-1026431

Elements

Sites

Density

2.6415

g/cm³

Volume

352.08

Å³

Cell a

6.3224

Cell b

6.3224

Cell c

10.1705

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
8.69	10.1705	70.7	(0,0,0,1)
16.19	5.4754	48.1	(1,0,-1,0)
17.44	5.0853	13.9	(0,0,0,2)
18.40	4.8211	100.0	(1,0,-1,1)
23.88	3.7261	38.5	(1,0,-1,2)
26.29	3.3902	11.6	(0,0,0,3)
28.23	3.1612	13.1	(2,-1,-1,0)
29.59	3.0187	12.1	(2,-1,-1,1)
29.59	3.0187	24.2	(1,1,-2,1)
31.03	2.8824	33.7	(1,0,-1,3)
32.71	2.7377	34.9	(2,0,-2,0)
33.37	2.6847	16.9	(2,-1,-1,2)
33.91	2.6436	17.6	(2,0,-2,1)
33.91	2.6436	8.8	(0,2,-2,1)
35.30	2.5426	29.1	(0,0,0,4)
37.30	2.4106	79.9	(2,0,-2,2)
37.30	2.4106	39.9	(0,2,-2,2)
38.96	2.3120	14.0	(2,-1,-1,3)
39.06	2.3061	11.2	(1,0,-1,4)
42.44	2.1299	11.1	(2,0,-2,3)
43.74	2.0695	8.0	(3,-1,-2,0)
44.69	2.0279	22.7	(3,-1,-2,1)
45.80	1.9813	7.7	(2,-1,-1,4)
47.43	1.9168	4.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.19506

eV/atom

Energy/atom

-1.89219

eV/atom

Energy above Hull

0.2343

eV/atom

Uncorrected Energy

-1.8922

eV/atom

Volume/atom

22.00

Å³

c/a Ratio

1.6087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.063

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

0.3779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2381

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.706

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026431

Reference Citation

The crystal structure and related material properties of Mg14BiB were obtained from the Materials Project database (MP-ID: mp-1026431, 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_Mg14BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32239634
_cell_length_b   6.32239583
_cell_length_c   10.17049571
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14BiB
_chemical_formula_sum   'Mg14 Bi1 B1'
_cell_volume   352.07577296
_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  0.16016664  0.83008282  0.12500000  1.0
  Mg  Mg1  1  0.16915243  0.83457572  0.62500000  1.0
  Mg  Mg2  1  0.66991718  0.33983336  0.12500000  1.0
  Mg  Mg3  1  0.66542428  0.33084757  0.62500000  1.0
  Mg  Mg4  1  0.66991718  0.83008282  0.12500000  1.0
  Mg  Mg5  1  0.66542428  0.83457572  0.62500000  1.0
  Mg  Mg6  1  0.33189197  0.16810803  0.35823893  1.0
  Mg  Mg7  1  0.33189197  0.16810803  0.89176107  1.0
  Mg  Mg8  1  0.33189197  0.66378494  0.35823893  1.0
  Mg  Mg9  1  0.33189197  0.66378494  0.89176107  1.0
  Mg  Mg10  1  0.83621506  0.16810803  0.35823893  1.0
  Mg  Mg11  1  0.83621506  0.16810803  0.89176107  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37722397  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87277603  1.0
  Bi  Bi14  1  0.16666700  0.33333300  0.62500000  1.0
  B  B15  1  0.16666700  0.33333300  0.12500000  1.0

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