CaRe2Si

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631420 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CaRe2Si

MP-ID

mp-631420

Elements

Sites

Density

11.6157

g/cm³

Volume

62.98

Å³

Cell a

4.4660

Cell b

4.4660

Cell c

4.4660

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 7)

2θ	d (Å)	I	hkl
28.26	3.1579	58.4	(1,1,0)
40.39	2.2330	100.0	(2,1,1)
50.03	1.8232	17.1	(2,2,2)
58.45	1.5790	16.9	(2,2,0)
66.17	1.4123	22.6	(3,2,1)
73.45	1.2892	34.4	(3,1,0)
87.34	1.1165	11.3	(4,2,2)

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Energy Properties

Formation Energy/atom

0.82838

eV/atom

Energy/atom

-7.25341

eV/atom

Energy above Hull

1.0799

eV/atom

Uncorrected Energy

-7.2712

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

162.622

GPa

G_VRH

1.128

GPa

Young's Modulus E

3.376

GPa

Poisson Ratio ν

0.497

Pugh Ratio K/G

144.168

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-9.190

Lame λ

161.870

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3897

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Re · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-9.1900

Homogeneous Poisson ν

0.4970

Debye Temperature

42.4

Sound Velocity

356.7

m/s

Homogeneity

0.4970

Related Tasks

Related computation task IDs (5)

aaaddhrb aaadnulb aaadunwk aaaetevb aaafsluk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631420

Reference Citation

The crystal structure and related material properties of CaRe2Si were obtained from the Materials Project database (MP-ID: mp-631420, 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_CaRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46594925
_cell_length_b   4.46594925
_cell_length_c   4.46594925
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Si
_chemical_formula_sum   'Ca1 Re2 Si1'
_cell_volume   62.98343654
_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  0.00000000  0.00000000  0.00000000  1.0
  Re  Re1  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.50000000  1.0

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