BaMg14CoO16

High-Entropy Materials HEA

MP-ID: mp-1035182 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg14CoO16

MP-ID

mp-1035182

Elements

Sites

Density

3.8587

g/cm³

Volume

341.05

Å³

Cell a

8.7763

Cell b

8.7763

Cell c

4.4279

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
10.08	8.7763	9.7	(1,0,0)
14.27	6.2058	31.2	(1,1,0)
20.05	4.4279	10.4	(0,0,1)
20.24	4.3881	21.8	(2,0,0)
22.49	3.9533	6.0	(1,0,1)
22.66	3.9249	6.5	(2,1,0)
24.70	3.6045	24.2	(1,1,1)
28.64	3.1169	17.9	(2,0,1)
28.77	3.1029	9.4	(2,2,0)
30.43	2.9371	8.8	(2,1,1)
30.56	2.9254	6.3	(3,0,0)
32.26	2.7753	16.4	(3,1,0)
35.32	2.5411	40.9	(2,2,1)
36.82	2.4408	3.2	(3,0,1)
36.93	2.4341	3.6	(3,2,0)
38.27	2.3516	16.0	(3,1,1)
40.76	2.2140	53.9	(0,0,2)
41.14	2.1941	100.0	(4,0,0)
42.37	2.1331	1.3	(3,2,1)
43.39	2.0852	4.1	(1,1,2)
43.76	2.0686	5.7	(3,3,0)
45.91	1.9766	5.0	(2,0,2)
46.17	1.9660	4.2	(4,0,1)
46.26	1.9624	4.2	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.70773

eV/atom

Energy/atom

-6.17793

eV/atom

Energy above Hull

0.2102

eV/atom

Uncorrected Energy

-5.7832

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

0.5045

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4874

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007290

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

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

2.4352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0677

smaller = more stable mixing

VEC

3.219

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxis aaacgxmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035182

Reference Citation

The crystal structure and related material properties of BaMg14CoO16 were obtained from the Materials Project database (MP-ID: mp-1035182, 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_BaMg14CoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77625045
_cell_length_b   8.77625045
_cell_length_c   4.42792775
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14CoO16
_chemical_formula_sum   'Ba1 Mg14 Co1 O16'
_cell_volume   341.05038376
_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  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.24596635  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.75403365  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.23145360  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.76854640  0.50000000  1.0
  Mg  Mg7  1  0.24596635  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.23145360  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.75403365  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.76854640  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.23921475  0.23921475  -0.00000000  1.0
  Mg  Mg12  1  0.23921475  0.76078525  0.00000000  1.0
  Mg  Mg13  1  0.76078525  0.23921475  -0.00000000  1.0
  Mg  Mg14  1  0.76078525  0.76078525  -0.00000000  1.0
  Co  Co15  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O16  1  0.24918507  0.00000000  0.00000000  1.0
  O  O17  1  0.22025464  0.50000000  -0.00000000  1.0
  O  O18  1  0.75081493  0.00000000  -0.00000000  1.0
  O  O19  1  0.77974536  0.50000000  -0.00000000  1.0
  O  O20  1  0.24950990  0.24950990  0.50000000  1.0
  O  O21  1  0.24950990  0.75049010  0.50000000  1.0
  O  O22  1  0.75049010  0.24950990  0.50000000  1.0
  O  O23  1  0.75049010  0.75049010  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  -0.00000000  0.24918507  0.00000000  1.0
  O  O29  1  0.00000000  0.75081493  -0.00000000  1.0
  O  O30  1  0.50000000  0.22025464  -0.00000000  1.0
  O  O31  1  0.50000000  0.77974536  -0.00000000  1.0

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