BaRe2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631703 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaRe2Sn

MP-ID

mp-631703

Elements

Sites

Density

12.0045

g/cm³

Volume

86.93

Å³

Cell a

4.9724

Cell b

4.9724

Cell c

4.9724

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 7)

2θ	d (Å)	I	hkl
21.89	4.0599	4.0	(1,1,1)
36.13	2.4862	100.0	(2,1,1)
42.64	2.1202	2.2	(2,2,1)
52.02	1.7580	17.8	(2,2,0)
64.97	1.4354	36.9	(3,3,2)
76.66	1.2431	11.6	(4,2,2)
87.79	1.1119	17.1	(4,3,1)

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Energy Properties

Formation Energy/atom

1.29818

eV/atom

Energy/atom

-6.40802

eV/atom

Energy above Hull

1.6495

eV/atom

Uncorrected Energy

-6.4080

eV/atom

Volume/atom

21.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

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

0.000

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

2.1418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.165%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4467

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.499

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Re-rich Multi-Component

Matrix Element

Re · 0.500

Related Tasks

Related computation task IDs (5)

aaaddjne aaadoawh aaadumhs aaaetdfr aaafczdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631703

Reference Citation

The crystal structure and related material properties of BaRe2Sn were obtained from the Materials Project database (MP-ID: mp-631703, 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_BaRe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97237913
_cell_length_b   4.97237913
_cell_length_c   4.97237913
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Sn
_chemical_formula_sum   'Ba1 Re2 Sn1'
_cell_volume   86.93160671
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re1  1  0.75000000  0.75000000  0.75000000  1.0
  Re  Re2  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.50000000  1.0

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