SrMnRe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631560 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SrMnRe2

MP-ID

mp-631560

Elements

Sites

Density

12.7580

g/cm³

Volume

67.03

Å³

Cell a

4.5596

Cell b

4.5596

Cell c

4.5596

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
23.90	3.7229	23.2	(1,1,1)
39.53	2.2798	100.0	(2,1,1)
46.72	1.9442	12.5	(2,2,1)
57.14	1.6120	17.0	(2,2,0)
62.82	1.4793	5.4	(3,2,2)
71.71	1.3162	34.5	(3,3,2)
76.81	1.2410	4.1	(3,3,3)
85.11	1.1399	11.1	(4,2,2)

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Energy Properties

Formation Energy/atom

1.00374

eV/atom

Energy/atom

-32.65882

eV/atom

Energy above Hull

1.0037

eV/atom

Uncorrected Energy

-7.9314

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5070

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037400

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

2.1581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3881

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.500

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)

aaadnwue aaadwove aaadxyls aaaesgqt aaafcumf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631560

Reference Citation

The crystal structure and related material properties of SrMnRe2 were obtained from the Materials Project database (MP-ID: mp-631560, 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_SrMnRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55955039
_cell_length_b   4.55955039
_cell_length_c   4.55955039
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMnRe2
_chemical_formula_sum   'Sr1 Mn1 Re2'
_cell_volume   67.02719749
_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  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re2  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re3  1  0.75000000  0.75000000  0.75000000  1.0

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