Mg6CoBO8

High-Entropy Materials HEA

MP-ID: mp-1032059 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CoBO8

MP-ID

mp-1032059

Elements

Sites

Density

3.6607

g/cm³

Volume

155.85

Å³

Cell a

8.4982

Cell b

4.2824

Cell c

4.2824

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.41	8.4982	29.7	(1,0,0)
20.74	4.2824	15.0	(0,1,0)
20.91	4.2491	4.2	(2,0,0)
23.26	3.8243	9.2	(1,1,0)
29.62	3.0163	6.6	(2,1,0)
31.36	2.8525	1.5	(1,1,1)
31.58	2.8327	2.0	(3,0,0)
36.43	2.4660	27.0	(2,1,1)
38.09	2.3626	19.3	(3,1,0)
42.21	2.1412	100.0	(0,2,0)
42.55	2.1245	33.9	(4,0,0)
43.59	2.0763	2.8	(1,2,0)
43.76	2.0687	1.5	(3,1,1)
47.47	1.9152	3.4	(0,2,1)
47.55	1.9122	1.3	(2,2,0)
47.79	1.9032	10.1	(4,1,0)
48.74	1.8683	3.1	(1,2,1)
52.40	1.7460	3.0	(2,2,1)
53.66	1.7081	1.6	(3,2,0)
53.95	1.6996	1.5	(5,0,0)
58.14	1.5866	9.3	(3,2,1)
61.22	1.5141	28.0	(0,2,2)
61.48	1.5081	39.3	(4,2,0)
65.63	1.4225	6.5	(4,2,1)

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Energy Properties

Formation Energy/atom

-2.36977

eV/atom

Energy/atom

-6.31848

eV/atom

Energy above Hull

0.4842

eV/atom

Uncorrected Energy

-5.8726

eV/atom

Volume/atom

9.74

Å³

c/a Ratio

0.5039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3606

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.8996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0041

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgssp aaacgsum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032059

Reference Citation

The crystal structure and related material properties of Mg6CoBO8 were obtained from the Materials Project database (MP-ID: mp-1032059, 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_Mg6CoBO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49815530
_cell_length_b   4.28242246
_cell_length_c   4.28242246
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoBO8
_chemical_formula_sum   'Mg6 Co1 B1 O8'
_cell_volume   155.84887785
_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  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.22953124  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.77046876  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.22953124  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.77046876  0.50000000  -0.00000000  1.0
  Co  Co6  1  -0.00000000  0.00000000  -0.00000000  1.0
  B  B7  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.26117564  0.00000000  -0.00000000  1.0
  O  O9  1  0.73882436  -0.00000000  0.00000000  1.0
  O  O10  1  0.17230375  0.50000000  0.50000000  1.0
  O  O11  1  0.82769625  0.50000000  0.50000000  1.0
  O  O12  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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