ThMn4(CuO4)3

高熵材料 HEA

MP-ID: mp-648519 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

ThMn4(CuO4)3

MP-ID

mp-648519

Elements

Sites

Density

6.5729

g/cm³

Volume

210.80

Å³

Cell a

6.4938

Cell b

6.4938

Cell c

6.4938

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 22)

2θ	d (Å)	I	hkl
16.72	5.3022	36.0	(1,0,0)
23.73	3.7492	10.6	(1,1,-1)
29.17	3.0612	13.2	(1,1,0)
33.81	2.6511	100.0	(2,0,0)
37.95	2.3712	15.6	(2,1,-1)
41.73	2.1646	9.0	(1,1,1)
45.25	2.0040	18.3	(2,1,0)
48.57	1.8746	24.9	(2,2,-2)
51.72	1.7674	5.5	(3,0,0)
54.75	1.6767	4.8	(3,1,-1)
57.66	1.5987	2.3	(2,1,1)
60.49	1.5306	47.0	(2,2,0)
63.23	1.4706	7.2	(3,1,0)
68.54	1.3690	3.0	(3,2,-1)
71.12	1.3255	12.4	(4,0,0)
73.67	1.2860	3.1	(2,2,1)
76.18	1.2497	4.0	(3,1,1)
78.66	1.2164	5.7	(3,2,0)
81.12	1.1856	16.4	(4,2,-2)
83.56	1.1570	2.5	(4,1,0)
86.00	1.1304	1.6	(3,3,-1)
88.42	1.1056	2.9	(4,2,-1)

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Energy Properties

Formation Energy/atom

-1.94901

eV/atom

Energy/atom

-7.73577

eV/atom

Energy above Hull

0.0393

eV/atom

Uncorrected Energy

-6.9900

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.4665

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

11.8936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8868

smaller = more stable mixing

VEC

5.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddflx aaadngfe aaadrafb aaaeudbi aaafdbwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-648519

Reference Citation

The crystal structure and related material properties of ThMn4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-648519, 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_ThMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49381701
_cell_length_b   6.49381701
_cell_length_c   6.49381701
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMn4(CuO4)3
_chemical_formula_sum   'Th1 Mn4 Cu3 O12'
_cell_volume   210.80370955
_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
  Th  Th0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.52895800  0.69978600  0.82917200  1.0
  O  O9  1  0.12938600  0.30021400  0.82917200  1.0
  O  O10  1  0.69978600  0.82917200  0.52895800  1.0
  O  O11  1  0.30021400  0.17082800  0.47104200  1.0
  O  O12  1  0.87061400  0.69978600  0.17082800  1.0
  O  O13  1  0.47104200  0.30021400  0.17082800  1.0
  O  O14  1  0.69978600  0.17082800  0.87061400  1.0
  O  O15  1  0.82917200  0.12938600  0.30021400  1.0
  O  O16  1  0.82917200  0.52895800  0.69978600  1.0
  O  O17  1  0.17082800  0.87061400  0.69978600  1.0
  O  O18  1  0.17082800  0.47104200  0.30021400  1.0
  O  O19  1  0.30021400  0.82917200  0.12938600  1.0

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