MgTi4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1042608 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

MgTi4(CuO4)3

MP-ID

mp-1042608

Elements

Sites

Density

4.8636

g/cm³

Volume

204.31

Å³

Cell a

6.4264

Cell b

6.4264

Cell c

6.4264

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
16.90	5.2471	8.0	(1,0,0)
29.49	3.0294	9.8	(1,1,0)
34.18	2.6236	100.0	(2,0,0)
38.36	2.3466	7.9	(2,1,-1)
42.19	2.1421	5.2	(1,1,1)
45.75	1.9832	4.8	(2,1,0)
49.11	1.8552	29.9	(2,2,-2)
52.31	1.7491	2.8	(2,2,-1)
58.32	1.5821	1.5	(2,1,1)
61.19	1.5147	51.3	(2,2,0)
63.98	1.4553	1.5	(3,1,0)
69.36	1.3548	1.6	(3,2,-1)
71.99	1.3118	12.8	(4,0,0)
74.57	1.2726	3.0	(2,2,1)
77.12	1.2368	1.1	(3,1,1)
82.15	1.1733	15.7	(4,2,-2)

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Energy Properties

Formation Energy/atom

-2.58209

eV/atom

Energy/atom

-7.82637

eV/atom

Energy above Hull

0.1222

eV/atom

Uncorrected Energy

-7.4142

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.795%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8887

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachiio aaaeagiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042608

Reference Citation

The crystal structure and related material properties of MgTi4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1042608, 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_MgTi4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42641252
_cell_length_b   6.42641252
_cell_length_c   6.42641252
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi4(CuO4)3
_chemical_formula_sum   'Mg1 Ti4 Cu3 O12'
_cell_volume   204.30731201
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.30084700  0.82460600  0.12545300  1.0
  O  O9  1  0.69915300  0.17539400  0.87454700  1.0
  O  O10  1  0.69915300  0.82460600  0.52375800  1.0
  O  O11  1  0.87454700  0.69915300  0.17539400  1.0
  O  O12  1  0.82460600  0.12545300  0.30084700  1.0
  O  O13  1  0.17539400  0.47624200  0.30084700  1.0
  O  O14  1  0.47624200  0.30084700  0.17539400  1.0
  O  O15  1  0.17539400  0.87454700  0.69915300  1.0
  O  O16  1  0.30084700  0.17539400  0.47624200  1.0
  O  O17  1  0.12545300  0.30084700  0.82460600  1.0
  O  O18  1  0.82460600  0.52375800  0.69915300  1.0
  O  O19  1  0.52375800  0.69915300  0.82460600  1.0

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