CrReO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31628 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CrReO4

MP-ID

mp-31628

Elements

Sites

Density

7.7736

g/cm³

Volume

258.21

Å³

Cell a

5.7784

Cell b

7.4070

Cell c

7.1614

α Angle

99.53

β Angle

66.21

γ Angle

112.97

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.02	4.9239	3.0	(1,-1,0)
18.02	4.9229	3.0	(1,0,1)
18.69	4.7476	60.7	(0,1,-1)
18.87	4.7025	59.5	(0,1,1)
25.79	3.4541	2.1	(1,-2,1)
25.80	3.4534	2.1	(1,1,0)
26.14	3.4097	100.0	(0,2,0)
26.35	3.3824	1.7	(1,0,-1)
26.35	3.3824	1.6	(1,-1,2)
27.22	3.2763	89.6	(0,0,2)
30.95	2.8892	14.9	(2,-1,1)
32.49	2.7558	1.3	(1,-2,-1)
32.50	2.7553	1.3	(1,1,2)
36.40	2.4682	30.0	(2,-2,2)
36.40	2.4680	30.0	(2,0,0)
36.50	2.4619	30.6	(2,-2,0)
36.50	2.4614	30.5	(2,0,2)
37.90	2.3738	21.6	(0,2,-2)
38.28	2.3512	19.8	(0,2,2)
40.94	2.2045	16.1	(2,-3,1)
40.95	2.2040	16.1	(2,1,1)
41.68	2.1671	1.9	(2,-1,-1)
41.68	2.1669	1.9	(2,-1,3)
41.94	2.1539	4.7	(0,3,-1)

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Energy Properties

Formation Energy/atom

-2.14715

eV/atom

Energy/atom

-9.12932

eV/atom

Energy above Hull

0.0248

eV/atom

Uncorrected Energy

-8.3382

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

1.2393

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0015

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000010

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

3.1962

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7856

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.203

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacvhdg aaadncet aaadrkvc aaaeuaeg aaafcppi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31628

Reference Citation

The crystal structure and related material properties of CrReO4 were obtained from the Materials Project database (MP-ID: mp-31628, 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_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77836543
_cell_length_b   7.40704202
_cell_length_c   7.16134766
_cell_angle_alpha   99.52504007
_cell_angle_beta   66.21128660
_cell_angle_gamma   112.97191092
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrReO4
_chemical_formula_sum   'Cr4 Re4 O16'
_cell_volume   258.21460067
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.75362300  0.01701600  0.50975300  1.0
  Cr  Cr1  1  0.24637200  0.98297700  0.49024600  1.0
  Cr  Cr2  1  0.25363000  0.51702300  0.00975600  1.0
  Cr  Cr3  1  0.74636700  0.48297900  0.99024400  1.0
  Re  Re4  1  0.72177200  0.49996300  0.50001700  1.0
  Re  Re5  1  0.22174500  0.99996000  0.00002200  1.0
  Re  Re6  1  0.27823700  0.50003700  0.49997800  1.0
  Re  Re7  1  0.77821900  0.00004000  0.99998000  1.0
  O  O8  1  0.09163500  0.68309700  0.49967800  1.0
  O  O9  1  0.59165100  0.18309900  0.99968300  1.0
  O  O10  1  0.40832800  0.81690300  0.00031800  1.0
  O  O11  1  0.90831100  0.31690300  0.50032000  1.0
  O  O12  1  0.39341000  0.27701400  0.49040800  1.0
  O  O13  1  0.89336900  0.77701800  0.99041500  1.0
  O  O14  1  0.10664400  0.22298200  0.00958800  1.0
  O  O15  1  0.60668800  0.72298500  0.50958900  1.0
  O  O16  1  0.61268400  0.99646900  0.29405700  1.0
  O  O17  1  0.11267000  0.49646500  0.79407800  1.0
  O  O18  1  0.41027800  0.50354800  0.20593500  1.0
  O  O19  1  0.91026200  0.00354400  0.70595000  1.0
  O  O20  1  0.88730600  0.50353700  0.20596800  1.0
  O  O21  1  0.38731400  0.00354100  0.70595100  1.0
  O  O22  1  0.08973500  0.99644800  0.29404100  1.0
  O  O23  1  0.58974700  0.49645200  0.79402400  1.0

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