CuReO4

Elasticity Data ELA

MP-ID: mp-755115 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuReO4

MP-ID

mp-755115

Elements

Sites

Density

7.5438

g/cm³

Volume

138.13

Å³

Cell a

4.7829

Cell b

4.9388

Cell c

5.8708

α Angle

90.08

β Angle

94.62

γ Angle

92.18

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
15.14	5.8517	23.6	(0,0,1)
18.63	4.7638	78.6	(1,0,0)
23.11	3.8494	41.9	(1,0,-1)
23.53	3.7809	39.3	(0,1,-1)
23.63	3.7644	37.9	(0,1,1)
25.04	3.5567	52.1	(1,0,1)
26.50	3.3637	1.8	(1,1,0)
29.02	3.0774	100.0	(1,-1,-1)
29.83	2.9948	91.6	(1,1,-1)
30.52	2.9293	76.0	(1,-1,1)
30.55	2.9259	31.9	(0,0,2)
31.46	2.8435	67.3	(1,1,1)
34.66	2.5879	9.4	(1,0,-2)
35.60	2.5217	32.1	(0,1,-2)
35.75	2.5119	36.8	(0,1,2)
36.41	2.4676	49.5	(0,2,0)
37.34	2.4081	2.9	(1,0,2)
37.77	2.3819	33.0	(2,0,0)
39.59	2.2761	12.2	(1,1,-2)
39.70	2.2701	1.4	(0,2,1)
40.52	2.2262	19.7	(1,-2,0)
41.34	2.1841	1.4	(1,-1,2)
41.87	2.1576	2.4	(1,2,0)
42.09	2.1466	5.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.71274

eV/atom

Energy/atom

-7.76927

eV/atom

Energy above Hull

0.0564

eV/atom

Uncorrected Energy

-7.3113

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.2275

Electronic Properties

Metallic

Non-metal

Band Gap

0.440

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

47.537

GPa

G_VRH

30.382

GPa

Young's Modulus E

75.138

GPa

Poisson Ratio ν

0.237

Pugh Ratio K/G

1.565

Vickers Hardness Est.

5.728

GPa

Ductility

Ductile

Anisotropy

6.484

Lame λ

27.282

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.4840

Homogeneous Poisson ν

0.2370

Debye Temperature

316.4

Sound Velocity

2,224.5

m/s

Homogeneity

0.2370

Related Tasks

Related computation task IDs (5)

aaadmhbf aaadvfrx aaadxshu aaaeplfw aaafaznd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755115

Reference Citation

The crystal structure and related material properties of CuReO4 were obtained from the Materials Project database (MP-ID: mp-755115, 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_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78284900
_cell_length_b   4.93880617
_cell_length_c   5.87079727
_cell_angle_alpha   90.07757622
_cell_angle_beta   94.61580650
_cell_angle_gamma   92.18327112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReO4
_chemical_formula_sum   'Cu2 Re2 O8'
_cell_volume   138.12594233
_cell_formula_units_Z   2
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  0.50803300  0.75193500  0.66640500  1.0
  Cu  Cu1  1  0.49196700  0.24806500  0.33359500  1.0
  Re  Re2  1  0.01586300  0.25326900  0.82463800  1.0
  Re  Re3  1  0.98413700  0.74673100  0.17536200  1.0
  O  O4  1  0.21428700  0.94849400  0.90012700  1.0
  O  O5  1  0.25016900  0.40782100  0.63928700  1.0
  O  O6  1  0.20911800  0.43553200  0.11366100  1.0
  O  O7  1  0.26172600  0.88997600  0.37188900  1.0
  O  O8  1  0.73827400  0.11002400  0.62811100  1.0
  O  O9  1  0.79088200  0.56446800  0.88633900  1.0
  O  O10  1  0.74983100  0.59217900  0.36071300  1.0
  O  O11  1  0.78571300  0.05150600  0.09987300  1.0

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