Mg6BiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017172 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiC

MP-ID

mp-1017172

Elements

Sites

Density

3.4656

g/cm³

Volume

351.52

Å³

Cell a

4.3555

Cell b

6.0586

Cell c

13.3213

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
13.29	6.6607	81.9	(0,0,2)
16.07	5.5150	99.3	(0,1,1)
20.39	4.3555	42.1	(1,0,0)
24.42	3.6453	56.0	(1,0,2)
24.86	3.5815	63.4	(0,1,3)
26.07	3.4181	100.0	(1,1,1)
26.77	3.3303	31.7	(0,0,4)
29.49	3.0293	13.3	(0,2,0)
32.36	2.7663	32.7	(1,1,3)
32.47	2.7575	47.4	(0,2,2)
33.88	2.6456	72.4	(1,0,4)
36.12	2.4869	21.8	(1,2,0)
36.85	2.4389	17.2	(0,1,5)
38.65	2.3298	93.7	(1,2,2)
40.24	2.2409	20.7	(0,2,4)
40.64	2.2202	6.3	(0,0,6)
41.46	2.1777	25.7	(2,0,0)
42.48	2.1280	28.3	(1,1,5)
43.73	2.0699	10.0	(2,0,2)
44.74	2.0255	16.8	(2,1,1)
45.42	1.9967	9.2	(0,3,1)
45.52	1.9926	13.2	(1,2,4)
45.88	1.9780	11.5	(1,0,6)
48.95	1.8608	21.0	(2,1,3)

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Energy Properties

Formation Energy/atom

0.38434

eV/atom

Energy/atom

-2.47864

eV/atom

Energy above Hull

0.4402

eV/atom

Uncorrected Energy

-2.4786

eV/atom

Volume/atom

21.97

Å³

c/a Ratio

3.0585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4425

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017172

Reference Citation

The crystal structure and related material properties of Mg6BiC were obtained from the Materials Project database (MP-ID: mp-1017172, 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_Mg6BiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35546200
_cell_length_b   6.05856000
_cell_length_c   13.32130500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiC
_chemical_formula_sum   'Mg12 Bi2 C2'
_cell_volume   351.52030314
_cell_formula_units_Z   2
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  0.00000000  0.75847400  0.05662600  1.0
  Mg  Mg1  1  0.00000000  0.24152600  0.05662600  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32020600  1.0
  Mg  Mg3  1  0.50000000  0.27878000  0.39878300  1.0
  Mg  Mg4  1  0.50000000  0.72122000  0.39878300  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17830400  1.0
  Mg  Mg6  1  0.00000000  0.25847400  0.55662600  1.0
  Mg  Mg7  1  0.00000000  0.74152600  0.55662600  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82020600  1.0
  Mg  Mg9  1  0.50000000  0.77878000  0.89878300  1.0
  Mg  Mg10  1  0.50000000  0.22122000  0.89878300  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67830400  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.16224000  1.0
  Bi  Bi13  1  0.50000000  0.00000000  0.66224000  1.0
  C  C14  1  0.00000000  0.50000000  0.42843200  1.0
  C  C15  1  0.00000000  0.00000000  0.92843200  1.0

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