BaMg6CoO8

High-Entropy Materials HEA

MP-ID: mp-1032360 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6CoO8

MP-ID

mp-1032360

Elements

Sites

Density

4.1274

g/cm³

Volume

189.13

Å³

Cell a

8.9837

Cell b

4.5883

Cell c

4.5883

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
9.85	8.9837	81.3	(1,0,0)
19.35	4.5883	12.5	(0,1,0)
19.76	4.4918	28.2	(2,0,0)
21.75	4.0862	16.4	(1,1,0)
27.49	3.2444	23.2	(0,1,1)
27.79	3.2098	11.3	(2,1,0)
29.27	3.0515	41.4	(1,1,1)
29.84	2.9946	20.0	(3,0,0)
34.09	2.6301	59.7	(2,1,1)
35.81	2.5077	7.5	(3,1,0)
39.27	2.2941	100.0	(0,2,0)
40.15	2.2459	42.1	(4,0,0)
40.59	2.2228	11.6	(1,2,0)
41.02	2.2005	13.0	(3,1,1)
44.14	2.0519	3.1	(0,2,1)
44.34	2.0431	13.5	(2,2,0)
44.94	2.0172	2.2	(4,1,0)
45.33	2.0004	5.0	(1,2,1)
48.79	1.8664	4.9	(2,2,1)
49.35	1.8466	9.3	(4,1,1)
50.09	1.8211	17.5	(3,2,0)
54.19	1.6927	4.5	(3,2,1)
54.88	1.6730	1.1	(5,1,0)
56.75	1.6222	30.4	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.40411

eV/atom

Energy/atom

-6.05529

eV/atom

Energy above Hull

0.3934

eV/atom

Uncorrected Energy

-5.6094

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

0.5107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015860

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

0.000

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

1.7203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0703

smaller = more stable mixing

VEC

3.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtee aaacgtgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032360

Reference Citation

The crystal structure and related material properties of BaMg6CoO8 were obtained from the Materials Project database (MP-ID: mp-1032360, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaMg6CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98368476
_cell_length_b   4.58828065
_cell_length_c   4.58828065
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6CoO8
_chemical_formula_sum   'Ba1 Mg6 Co1 O8'
_cell_volume   189.12740027
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.26979753  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.73020247  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.26979753  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.73020247  0.50000000  0.00000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26133455  0.00000000  0.00000000  1.0
  O  O9  1  0.73866545  0.00000000  0.00000000  1.0
  O  O10  1  0.28258591  0.50000000  0.50000000  1.0
  O  O11  1  0.71741409  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

Get direct link