HfScAlRe3

High-Entropy Materials HEA

MP-ID: mp-3294823 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

HfScAlRe3

MP-ID

mp-3294823

Elements

Sites

Density

13.1822

g/cm³

Volume

203.83

Å³

Cell a

5.2428

Cell b

5.2428

Cell c

8.5626

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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
20.75	4.2813	67.6	(0,0,0,2)
22.16	4.0114	42.2	(1,0,-1,1)
28.66	3.1149	21.5	(1,0,-1,2)
34.21	2.6214	1.7	(2,-1,-1,0)
37.21	2.4164	76.7	(1,0,-1,3)
39.70	2.2702	33.4	(2,0,-2,0)
40.34	2.2356	67.8	(2,-1,-1,2)
41.14	2.1944	100.0	(2,0,-2,1)
41.14	2.1944	50.0	(2,-2,0,1)
42.22	2.1407	23.5	(0,0,0,4)
45.21	2.0057	13.3	(2,0,-2,2)
45.21	2.0057	6.6	(2,-2,0,2)
46.93	1.9362	5.8	(1,0,-1,4)
51.43	1.7767	22.1	(2,0,-2,3)
54.54	1.6827	5.3	(3,-1,-2,1)
54.54	1.6827	1.1	(3,-2,-1,1)
55.41	1.6581	10.2	(2,-1,-1,4)
57.89	1.5929	1.8	(1,2,-3,2)
57.89	1.5929	9.0	(3,-1,-2,2)
59.34	1.5575	9.8	(2,0,-2,4)
63.23	1.4707	27.8	(3,-1,-2,3)
65.39	1.4271	10.1	(0,0,0,6)
65.40	1.4269	5.5	(0,3,-3,2)
65.40	1.4269	11.0	(3,0,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.51585

eV/atom

Energy/atom

-37.26816

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2682

eV/atom

Volume/atom

16.99

Å³

c/a Ratio

1.6332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.7096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2565

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.922

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294823

Reference Citation

The crystal structure and related material properties of HfScAlRe3 were obtained from the Materials Project database (MP-ID: mp-3294823, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfScAlRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24281319
_cell_length_b   5.24281336
_cell_length_c   8.56259287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScAlRe3
_chemical_formula_sum   'Hf2 Sc2 Al2 Re6'
_cell_volume   203.82842075
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.66666700  0.33333300  0.56752965  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.06752965  1.0
  Sc  Sc2  1  0.33333300  0.66666700  0.43479344  1.0
  Sc  Sc3  1  0.66666700  0.33333300  0.93479344  1.0
  Al  Al4  1  0.00000000  0.00000000  0.99895429  1.0
  Al  Al5  1  0.00000000  0.00000000  0.49895429  1.0
  Re  Re6  1  0.17050294  0.34100788  0.74957387  1.0
  Re  Re7  1  0.82949706  0.17050294  0.24957387  1.0
  Re  Re8  1  0.34100788  0.17050294  0.24957387  1.0
  Re  Re9  1  0.65899212  0.82949706  0.74957387  1.0
  Re  Re10  1  0.82949706  0.65899212  0.24957387  1.0
  Re  Re11  1  0.17050294  0.82949706  0.74957387  1.0

Get direct link