CuReO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-852643 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuReO4

MP-ID

mp-852643

Elements

Sites

Density

6.5426

g/cm³

Volume

477.79

Å³

Cell a

9.7471

Cell b

6.6329

Cell c

7.8595

α Angle

94.05

β Angle

101.49

γ Angle

104.66

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.63	9.1880	6.5	(1,0,0)
11.58	7.6390	1.8	(0,0,1)
13.30	6.6561	44.8	(1,0,-1)
13.91	6.3644	1.7	(0,1,0)
14.61	6.0649	33.4	(1,-1,0)
16.68	5.3154	34.4	(1,0,1)
16.96	5.2289	12.3	(0,1,-1)
18.43	4.8134	26.1	(1,-1,-1)
18.93	4.6889	31.2	(1,-1,1)
19.01	4.6686	1.1	(1,1,0)
19.26	4.6090	18.6	(0,1,1)
19.32	4.5940	3.6	(2,0,0)
20.12	4.4127	6.7	(1,1,-1)
20.19	4.3981	10.7	(2,0,-1)
22.30	3.9860	9.0	(2,-1,-1)
23.12	3.8470	2.9	(1,0,-2)
24.32	3.6593	70.1	(1,1,1)
24.76	3.5958	1.1	(2,0,1)
24.88	3.5786	1.6	(2,-1,1)
26.72	3.3365	5.9	(2,1,-1)
26.79	3.3281	57.7	(2,0,-2)
26.91	3.3130	64.3	(1,1,-2)
27.23	3.2753	51.2	(1,0,2)
28.04	3.1822	4.0	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.78431

eV/atom

Energy/atom

-6.84083

eV/atom

Energy above Hull

0.9848

eV/atom

Uncorrected Energy

-6.3828

eV/atom

Volume/atom

13.27

Å³

c/a Ratio

0.8064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

20.3179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7260

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.298

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwnhz aaabxben

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852643

Reference Citation

The crystal structure and related material properties of CuReO4 were obtained from the Materials Project database (MP-ID: mp-852643, 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_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74705800
_cell_length_b   6.63285110
_cell_length_c   7.85954241
_cell_angle_alpha   94.04549029
_cell_angle_beta   101.49398363
_cell_angle_gamma   104.66059628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReO4
_chemical_formula_sum   'Cu6 Re6 O24'
_cell_volume   477.78521419
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.21068700  0.98470800  0.11663800  1.0
  Cu  Cu1  1  0.54215000  0.32539500  0.46129800  1.0
  Cu  Cu2  1  0.21272500  0.44022300  0.73912100  1.0
  Cu  Cu3  1  0.78727500  0.55977700  0.26087900  1.0
  Cu  Cu4  1  0.45785000  0.67460500  0.53870200  1.0
  Cu  Cu5  1  0.78931300  0.01529200  0.88336200  1.0
  Re  Re6  1  0.87977600  0.10377100  0.40358100  1.0
  Re  Re7  1  0.45203200  0.23576800  0.94944400  1.0
  Re  Re8  1  0.13354700  0.34171700  0.22744900  1.0
  Re  Re9  1  0.86645300  0.65828300  0.77255100  1.0
  Re  Re10  1  0.54796800  0.76423200  0.05055600  1.0
  Re  Re11  1  0.12022400  0.89622900  0.59641900  1.0
  O  O12  1  0.90075200  0.03778200  0.63622500  1.0
  O  O13  1  0.59425300  0.11536900  0.90587700  1.0
  O  O14  1  0.24302200  0.05978000  0.78977900  1.0
  O  O15  1  0.96286100  0.15145100  0.13460100  1.0
  O  O16  1  0.71349300  0.19922800  0.45322700  1.0
  O  O17  1  0.33128700  0.19996600  0.19286200  1.0
  O  O18  1  0.44423200  0.29298700  0.71333900  1.0
  O  O19  1  0.21793000  0.34679000  0.97827000  1.0
  O  O20  1  0.07815400  0.26808200  0.49061300  1.0
  O  O21  1  0.97707100  0.44775400  0.21832100  1.0
  O  O22  1  0.59125200  0.39171600  0.12987800  1.0
  O  O23  1  0.69824400  0.52876400  0.57677000  1.0
  O  O24  1  0.30175600  0.47123600  0.42323000  1.0
  O  O25  1  0.40874800  0.60828400  0.87012100  1.0
  O  O26  1  0.02292900  0.55224600  0.78167900  1.0
  O  O27  1  0.92184600  0.73191800  0.50938700  1.0
  O  O28  1  0.78207000  0.65321000  0.02173000  1.0
  O  O29  1  0.55576800  0.70701300  0.28666100  1.0
  O  O30  1  0.66871300  0.80003400  0.80713800  1.0
  O  O31  1  0.28650700  0.80077200  0.54677300  1.0
  O  O32  1  0.03713900  0.84854900  0.86539900  1.0
  O  O33  1  0.75697800  0.94022000  0.21022100  1.0
  O  O34  1  0.40574700  0.88463100  0.09412300  1.0
  O  O35  1  0.09924800  0.96221800  0.36377500  1.0

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