Mg6TiCoO8

High-Entropy Materials HEA

MP-ID: mp-1032165 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6TiCoO8

MP-ID

mp-1032165

Elements

Sites

Density

4.0638

g/cm³

Volume

155.53

Å³

Cell a

8.6782

Cell b

4.2334

Cell c

4.2334

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
10.19	8.6782	34.7	(1,0,0)
20.47	4.3391	8.2	(2,0,0)
29.85	2.9935	6.2	(0,1,1)
30.91	2.8927	3.6	(3,0,0)
31.62	2.8299	10.2	(1,1,1)
36.46	2.4640	36.6	(2,1,1)
37.66	2.3884	1.1	(3,1,0)
41.63	2.1695	53.9	(4,0,0)
42.72	2.1167	100.0	(0,2,0)
43.51	2.0802	4.5	(3,1,1)
44.03	2.0564	3.6	(1,2,0)
47.81	1.9024	3.0	(2,2,0)
52.06	1.7567	2.2	(4,1,1)
53.65	1.7082	2.6	(3,2,0)
61.17	1.5151	58.5	(4,2,0)
61.79	1.5015	1.1	(5,1,1)
62.00	1.4968	28.1	(0,2,2)
63.02	1.4750	1.1	(1,2,2)
66.03	1.4149	1.0	(2,2,2)
71.28	1.3231	1.5	(1,3,1)
72.59	1.3023	6.6	(6,1,1)
74.12	1.2792	12.1	(2,3,1)
77.47	1.2320	26.2	(4,2,2)
78.77	1.2149	1.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-2.73932

eV/atom

Energy/atom

-6.76404

eV/atom

Energy above Hull

0.2118

eV/atom

Uncorrected Energy

-6.3182

eV/atom

Volume/atom

9.72

Å³

c/a Ratio

0.4878

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

0.019290

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

0.1983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0241

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.927

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgswr aaacgszw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032165

Reference Citation

The crystal structure and related material properties of Mg6TiCoO8 were obtained from the Materials Project database (MP-ID: mp-1032165, 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_Mg6TiCoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67816491
_cell_length_b   4.23344036
_cell_length_c   4.23344036
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiCoO8
_chemical_formula_sum   'Mg6 Ti1 Co1 O8'
_cell_volume   155.53022149
_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  0.25124340  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74875660  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25124340  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74875660  0.50000000  0.00000000  1.0
  Ti  Ti6  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26142003  0.00000000  0.00000000  1.0
  O  O9  1  0.73857997  0.00000000  0.00000000  1.0
  O  O10  1  0.24727611  0.50000000  0.50000000  1.0
  O  O11  1  0.75272389  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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