Mg6BC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017229 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BC

MP-ID

mp-1017229

Elements

Sites

Density

2.0694

g/cm³

Volume

270.66

Å³

Cell a

3.3968

Cell b

7.7123

Cell c

10.3315

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
14.33	6.1803	2.9	(0,1,1)
17.17	5.1658	12.9	(0,0,2)
28.38	3.1446	1.2	(0,1,3)
30.02	2.9768	30.6	(1,1,1)
31.52	2.8382	12.1	(1,0,2)
34.73	2.5829	42.6	(0,0,4)
36.00	2.4947	41.0	(0,3,1)
39.03	2.3076	40.6	(1,1,3)
39.42	2.2858	100.0	(1,2,2)
42.11	2.1460	2.7	(0,2,4)
43.95	2.0601	25.4	(0,3,3)
45.09	2.0107	12.3	(1,3,1)
45.44	1.9959	2.2	(0,1,5)
47.14	1.9281	3.0	(0,4,0)
50.29	1.8143	1.3	(1,2,4)
53.23	1.7208	15.9	(1,1,5)
53.99	1.6984	17.7	(2,0,0)
57.20	1.6106	10.0	(0,3,5)
57.81	1.5949	9.1	(1,4,2)
58.72	1.5723	1.2	(0,2,6)
60.26	1.5359	3.7	(1,0,6)
63.98	1.4553	2.9	(1,3,5)
65.41	1.4269	13.8	(1,2,6)
65.81	1.4191	12.7	(2,0,4)

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Energy Properties

Formation Energy/atom

0.34680

eV/atom

Energy/atom

-4.94188

eV/atom

Energy above Hull

0.4182

eV/atom

Uncorrected Energy

-2.8163

eV/atom

Volume/atom

16.92

Å³

c/a Ratio

3.0416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.250

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

0.3384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4452

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.453

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)

aaacfwwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017229

Reference Citation

The crystal structure and related material properties of Mg6BC were obtained from the Materials Project database (MP-ID: mp-1017229, 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_Mg6BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39679100
_cell_length_b   7.71233700
_cell_length_c   10.33153700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BC
_chemical_formula_sum   'Mg12 B2 C2'
_cell_volume   270.65730918
_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  0.67925400  0.11347700  1.0
  Mg  Mg1  1  0.00000000  0.32074600  0.11347700  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.87794100  1.0
  Mg  Mg3  1  0.50000000  0.81325700  0.88019700  1.0
  Mg  Mg4  1  0.50000000  0.18674300  0.88019700  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.63480400  1.0
  Mg  Mg6  1  0.00000000  0.17925400  0.61347700  1.0
  Mg  Mg7  1  0.00000000  0.82074600  0.61347700  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.37794100  1.0
  Mg  Mg9  1  0.50000000  0.31325700  0.38019700  1.0
  Mg  Mg10  1  0.50000000  0.68674300  0.38019700  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.13480400  1.0
  B  B12  1  0.00000000  0.50000000  0.47325400  1.0
  B  B13  1  0.00000000  0.00000000  0.97325400  1.0
  C  C14  1  0.50000000  0.50000000  0.02665400  1.0
  C  C15  1  0.50000000  0.00000000  0.52665400  1.0

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