SrHfRe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631392 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SrHfRe2

MP-ID

mp-631392

Elements

Sites

Density

14.0317

g/cm³

Volume

75.56

Å³

Cell a

4.7455

Cell b

4.7455

Cell c

4.7455

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 8)

2θ	d (Å)	I	hkl
22.95	3.8746	5.4	(1,1,1)
26.56	3.3555	2.4	(1,1,0)
37.92	2.3727	100.0	(2,1,1)
44.79	2.0235	2.9	(2,2,1)
54.71	1.6778	17.5	(2,2,0)
60.10	1.5396	1.3	(3,2,2)
68.49	1.3699	35.8	(3,3,2)
81.06	1.1864	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.83073

eV/atom

Energy/atom

-8.30573

eV/atom

Energy above Hull

1.1263

eV/atom

Uncorrected Energy

-40.4207

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

1.0923

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4068

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.723

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)

aaadnuif aaadumia aaaeslbk aaafbqyo aaagjcqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631392

Reference Citation

The crystal structure and related material properties of SrHfRe2 were obtained from the Materials Project database (MP-ID: mp-631392, 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_SrHfRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74544961
_cell_length_b   4.74544961
_cell_length_c   4.74544961
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfRe2
_chemical_formula_sum   'Sr1 Hf1 Re2'
_cell_volume   75.56437612
_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
  Sr  Sr0  1  0.50000000  0.50000000  0.50000000  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re2  1  0.75000000  0.75000000  0.75000000  1.0
  Re  Re3  1  0.00000000  0.00000000  -0.00000000  1.0

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