Mg14BiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026416 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14BiC

MP-ID

mp-1026416

Elements

Sites

Density

2.6738

g/cm³

Volume

348.57

Å³

Cell a

6.3227

Cell b

6.3227

Cell c

10.0683

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
8.78	10.0683	51.0	(0,0,0,1)
16.19	5.4756	43.9	(1,0,-1,0)
17.62	5.0342	12.5	(0,0,0,2)
18.44	4.8103	80.2	(1,0,-1,1)
24.01	3.7059	32.2	(1,0,-1,2)
26.56	3.3561	11.2	(0,0,0,3)
28.23	3.1613	11.5	(2,-1,-1,0)
29.62	3.0162	30.3	(2,-1,-1,1)
31.26	2.8614	28.5	(1,0,-1,3)
32.71	2.7378	19.9	(2,0,-2,0)
32.71	2.7378	10.0	(0,2,-2,0)
33.47	2.6772	4.8	(2,-1,-1,2)
33.47	2.6772	9.6	(1,1,-2,2)
33.93	2.6419	22.7	(2,0,-2,1)
35.67	2.5171	22.9	(0,0,0,4)
37.39	2.4051	100.0	(2,0,-2,2)
39.15	2.3012	10.7	(2,-1,-1,3)
39.40	2.2870	9.6	(1,0,-1,4)
42.62	2.1215	8.5	(2,0,-2,3)
43.74	2.0696	2.1	(3,-1,-2,0)
43.74	2.0696	4.3	(2,1,-3,0)
44.70	2.0272	18.8	(3,-1,-2,1)
46.10	1.9692	6.9	(2,-1,-1,4)
47.50	1.9141	12.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.29798

eV/atom

Energy/atom

-1.94875

eV/atom

Energy above Hull

0.3259

eV/atom

Uncorrected Energy

-1.9488

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

1.5924

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

0.3491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3358

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.924

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026416

Reference Citation

The crystal structure and related material properties of Mg14BiC were obtained from the Materials Project database (MP-ID: mp-1026416, 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_Mg14BiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32267066
_cell_length_b   6.32267016
_cell_length_c   10.06833570
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14BiC
_chemical_formula_sum   'Mg14 Bi1 C1'
_cell_volume   348.56950855
_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  0.15469740  0.82734820  0.12500000  1.0
  Mg  Mg1  1  0.17045689  0.83522794  0.62500000  1.0
  Mg  Mg2  1  0.67265180  0.34530260  0.12500000  1.0
  Mg  Mg3  1  0.66477206  0.32954311  0.62500000  1.0
  Mg  Mg4  1  0.67265180  0.82734820  0.12500000  1.0
  Mg  Mg5  1  0.66477206  0.83522794  0.62500000  1.0
  Mg  Mg6  1  0.32889482  0.17110518  0.35047645  1.0
  Mg  Mg7  1  0.32889482  0.17110518  0.89952355  1.0
  Mg  Mg8  1  0.32889482  0.65779064  0.35047645  1.0
  Mg  Mg9  1  0.32889482  0.65779064  0.89952355  1.0
  Mg  Mg10  1  0.84220936  0.17110518  0.35047645  1.0
  Mg  Mg11  1  0.84220936  0.17110518  0.89952355  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37554964  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87445036  1.0
  Bi  Bi14  1  0.16666700  0.33333300  0.62500000  1.0
  C  C15  1  0.16666700  0.33333300  0.12500000  1.0

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