Co(ReO4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31516 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Co(ReO4)2

MP-ID

mp-31516

Elements

Sites

Density

5.2622

g/cm³

Volume

353.01

Å³

Cell a

5.6969

Cell b

9.8867

Cell c

6.2677

α Angle

90.05

β Angle

89.89

γ Angle

89.77

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.94	4.9445	12.2	(1,1,0)
17.94	4.9433	12.5	(0,2,0)
18.00	4.9276	12.2	(1,-1,0)
22.89	3.8845	21.8	(1,1,1)
22.90	3.8829	21.6	(0,2,-1)
22.92	3.8798	99.9	(0,2,1)
22.92	3.8794	100.0	(1,1,-1)
22.93	3.8778	100.0	(1,-1,1)
22.98	3.8697	21.4	(1,-1,-1)
28.48	3.1338	30.3	(0,0,2)
31.30	2.8575	41.5	(1,3,0)
31.41	2.8484	41.1	(2,0,0)
31.41	2.8478	41.1	(1,-3,0)
33.84	2.6486	14.5	(1,1,2)
33.85	2.6478	14.6	(0,2,-2)
33.87	2.6469	3.4	(1,-1,2)
33.88	2.6458	3.5	(0,2,2)
33.89	2.6454	3.4	(1,1,-2)
33.93	2.6418	14.4	(1,-1,-2)
36.34	2.4722	5.4	(2,2,0)
36.35	2.4717	5.3	(0,4,0)
36.47	2.4638	5.2	(2,-2,0)
39.15	2.3008	12.4	(2,2,1)
39.17	2.3000	12.5	(0,4,-1)

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Energy Properties

Formation Energy/atom

-2.03540

eV/atom

Energy/atom

-8.54571

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6742

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.1002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

N/A

Solute Fraction

0.273

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (3)

aaacatdw aaadvcqs aaagalbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31516

Reference Citation

The crystal structure and related material properties of Co(ReO4)2 were obtained from the Materials Project database (MP-ID: mp-31516, 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_Co(ReO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69686311
_cell_length_b   9.88668848
_cell_length_c   6.26770407
_cell_angle_alpha   90.04627534
_cell_angle_beta   89.88529248
_cell_angle_gamma   89.77412656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(ReO4)2
_chemical_formula_sum   'Co2 Re4 O16'
_cell_volume   353.01302320
_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
  Co  Co0  1  0.49999894  0.50000025  0.00002596  1.0
  Co  Co1  1  -0.00001685  0.00000721  0.99998322  1.0
  Re  Re2  1  0.00067888  0.33330468  0.27847140  1.0
  Re  Re3  1  0.49909780  0.83308269  0.27880697  1.0
  Re  Re4  1  0.50089108  0.16691706  0.72119363  1.0
  Re  Re5  1  -0.00066497  0.66669323  0.72152556  1.0
  O  O6  1  0.50221893  0.16749956  0.44588761  1.0
  O  O7  1  -0.00001686  0.66526601  0.44615769  1.0
  O  O8  1  0.00002291  0.33472290  0.55383757  1.0
  O  O9  1  0.49777385  0.83250207  0.55411215  1.0
  O  O10  1  0.74677620  0.07918355  0.81448686  1.0
  O  O11  1  0.24649645  0.58114995  0.81645829  1.0
  O  O12  1  0.99620017  0.16655645  0.18684961  1.0
  O  O13  1  0.49257343  0.66690615  0.18489449  1.0
  O  O14  1  0.25338106  0.41287019  0.18443218  1.0
  O  O15  1  0.75343928  0.91190958  0.18668515  1.0
  O  O16  1  0.75350950  0.41884400  0.18354031  1.0
  O  O17  1  0.25321009  0.92081131  0.18551511  1.0
  O  O18  1  0.50742722  0.33309157  0.81511135  1.0
  O  O19  1  0.00382955  0.83344613  0.81313306  1.0
  O  O20  1  0.24653368  0.08810449  0.81330784  1.0
  O  O21  1  0.74663966  0.58712997  0.81558300  1.0

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