CaReBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631458 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CaReBi

MP-ID

mp-631458

Elements

Sites

Density

9.3726

g/cm³

Volume

77.12

Å³

Cell a

4.7777

Cell b

4.7777

Cell c

4.7777

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
22.80	3.9010	76.4	(1,1,1)
26.38	3.3783	2.9	(1,1,0)
37.65	2.3889	100.0	(2,1,1)
44.47	2.0372	41.5	(2,2,1)
54.31	1.6892	17.5	(2,2,0)
59.65	1.5501	17.8	(3,1,1)
61.36	1.5108	1.1	(3,2,1)
67.97	1.3792	35.9	(3,1,0)
72.72	1.3003	13.5	(2,2,-1)
80.40	1.1944	11.4	(4,2,2)
84.91	1.1421	14.1	(4,2,1)

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Energy Properties

Formation Energy/atom

0.66319

eV/atom

Energy/atom

-38.65387

eV/atom

Energy above Hull

1.2651

eV/atom

Uncorrected Energy

-5.3631

eV/atom

Volume/atom

25.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1735

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.6855

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4552

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.246

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Related Tasks

Related computation task IDs (5)

aaadnozm aaadumur aaadymth aaaetqaw aaafcktk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631458

Reference Citation

The crystal structure and related material properties of CaReBi were obtained from the Materials Project database (MP-ID: mp-631458, 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_CaReBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77769849
_cell_length_b   4.77769849
_cell_length_c   4.77769849
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReBi
_chemical_formula_sum   'Ca1 Re1 Bi1'
_cell_volume   77.11541829
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Re  Re1  1  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0

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