Sc2ReH6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200774 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2ReH6

MP-ID

mp-3200774

Elements

Sites

Density

6.0649

g/cm³

Volume

77.26

Å³

Cell a

4.7806

Cell b

4.7806

Cell c

4.7806

α Angle

120.00

β Angle

120.00

γ Angle

90.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.78	3.9033	100.0	(1,0,-1)
26.37	3.3804	4.7	(0,0,1)
26.37	3.3804	9.4	(1,1,-1)
37.63	2.3903	90.5	(1,1,-2)
44.44	2.0385	26.5	(1,0,-2)
44.44	2.0385	26.5	(2,1,-1)
46.53	1.9517	3.8	(2,0,-2)
54.27	1.6902	5.4	(0,0,2)
54.27	1.6902	10.8	(2,2,-2)
59.61	1.5510	15.0	(2,1,-3)
59.61	1.5510	7.5	(3,0,-2)
61.32	1.5118	2.2	(1,1,-3)
61.32	1.5118	4.3	(2,2,-3)
67.92	1.3800	15.5	(2,0,-3)
67.92	1.3800	15.5	(3,-1,-2)
72.67	1.3011	3.1	(1,0,-3)
72.67	1.3011	3.1	(0,1,2)
72.67	1.3011	10.4	(3,0,0)
80.34	1.1952	3.3	(2,2,-4)
80.34	1.1952	5.0	(2,-2,-2)
80.34	1.1952	1.7	(0,4,-2)
84.85	1.1428	1.4	(2,1,-4)
84.85	1.1428	5.7	(2,-1,-3)
84.85	1.1428	9.9	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.52748

eV/atom

Energy/atom

-11.18729

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1873

eV/atom

Volume/atom

8.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0182

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.3769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

89.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3441

smaller = more stable mixing

VEC

2.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahacws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200774

Reference Citation

The crystal structure and related material properties of Sc2ReH6 were obtained from the Materials Project database (MP-ID: mp-3200774, 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_Sc2ReH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78060050
_cell_length_b   4.78060046
_cell_length_c   4.78060111
_cell_angle_alpha   119.99999763
_cell_angle_beta   119.99999739
_cell_angle_gamma   89.99999961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReH6
_chemical_formula_sum   'Sc2 Re1 H6'
_cell_volume   77.25604044
_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
  Sc  Sc0  1  0.74999800  0.24999900  0.49999900  1.0
  Sc  Sc1  1  0.24999900  0.74999800  0.49999900  1.0
  Re  Re2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.25887155  0.25887155  0.00000000  1.0
  H  H4  1  0.74112645  0.25887355  0.00000000  1.0
  H  H5  1  0.25887355  0.74112645  0.00000000  1.0
  H  H6  1  0.74112645  0.74112645  0.00000000  1.0
  H  H7  1  0.74112845  0.74112845  0.48225390  1.0
  H  H8  1  0.25887155  0.25887155  0.51774310  1.0

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