Ca3ReO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9457 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ca3ReO6

MP-ID

mp-9457

Elements

Sites

Density

5.1808

g/cm³

Volume

257.98

Å³

Cell a

5.8315

Cell b

5.5159

Cell c

9.7692

α Angle

55.18

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
18.81	4.7165	100.0	(1,0,1)
19.46	4.5612	47.7	(0,1,2)
19.60	4.5284	37.1	(0,1,0)
22.17	4.0101	34.5	(0,0,2)
22.18	4.0072	75.8	(1,1,1)
24.78	3.5927	2.1	(1,1,2)
24.89	3.5766	2.2	(1,1,0)
30.66	2.9157	43.3	(2,0,0)
31.47	2.8425	88.8	(1,1,3)
31.65	2.8266	89.0	(1,1,-1)
32.47	2.7579	37.7	(0,2,2)
36.02	2.4931	1.6	(1,2,2)
36.58	2.4567	8.6	(2,1,2)
36.66	2.4515	20.2	(2,1,0)
36.99	2.4302	13.1	(1,0,3)
37.26	2.4131	15.0	(0,1,4)
37.50	2.3985	1.8	(0,1,-2)
37.71	2.3855	5.2	(1,2,3)
37.87	2.3760	23.4	(1,2,1)
38.16	2.3583	8.0	(2,0,2)
39.51	2.2806	3.8	(0,2,4)
39.81	2.2642	3.1	(0,2,0)
40.46	2.2297	3.0	(1,1,4)
40.67	2.2182	1.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.92337

eV/atom

Energy/atom

-7.73864

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6607

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.6753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

5.0208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1128

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadnmve aaadtgka aaaetomz aaafygwn aaafzzqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9457

Reference Citation

The crystal structure and related material properties of Ca3ReO6 were obtained from the Materials Project database (MP-ID: mp-9457, 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_Ca3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83147848
_cell_length_b   5.51588721
_cell_length_c   9.76920437
_cell_angle_alpha   55.18215705
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3ReO6
_chemical_formula_sum   'Ca6 Re2 O12'
_cell_volume   257.97718394
_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
  Ca  Ca0  1  0.56081869  0.23198802  0.25343251  1.0
  Ca  Ca1  1  0.06081869  0.76801198  0.24656749  1.0
  Ca  Ca2  1  0.50000000  0.00000000  -0.00000000  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca4  1  0.93918131  0.23198802  0.75343251  1.0
  Ca  Ca5  1  0.43918131  0.76801198  0.74656749  1.0
  Re  Re6  1  0.00000000  0.50000000  -0.00000000  1.0
  Re  Re7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.55458412  0.38845481  0.72646559  1.0
  O  O9  1  0.05458412  0.61154519  0.77353441  1.0
  O  O10  1  0.44541588  0.61154519  0.27353441  1.0
  O  O11  1  0.94541588  0.38845481  0.22646559  1.0
  O  O12  1  0.77929795  0.74067037  0.42826681  1.0
  O  O13  1  0.27929795  0.25932963  0.07173319  1.0
  O  O14  1  0.22070205  0.25932963  0.57173319  1.0
  O  O15  1  0.72070205  0.74067037  0.92826681  1.0
  O  O16  1  0.17139001  0.83035313  0.95243771  1.0
  O  O17  1  0.67139001  0.16964687  0.54756229  1.0
  O  O18  1  0.82860999  0.16964687  0.04756229  1.0
  O  O19  1  0.32860999  0.83035313  0.45243771  1.0

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