HfSc(PaH4)6

High-Entropy Materials HEA

MP-ID: mp-3292711 · Space group: Pm-3 (#200)

Materials Project API

Basic Information

Formula

HfSc(PaH4)6

MP-ID

mp-3292711

Elements

Sites

Density

9.8230

g/cm³

Volume

276.20

Å³

Cell a

6.5124

Cell b

6.5124

Cell c

6.5124

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
13.60	6.5124	3.3	(1,0,0)
19.27	4.6050	9.4	(1,1,0)
23.66	3.7599	1.4	(1,1,1)
27.39	3.2562	18.3	(2,0,0)
30.70	2.9124	100.0	(2,1,0)
33.71	2.6587	42.4	(2,1,1)
39.12	2.3025	1.9	(2,2,0)
41.60	2.1708	1.2	(3,0,0)
43.97	2.0594	2.5	(3,1,0)
48.42	1.8800	15.1	(2,2,2)
50.53	1.8062	26.9	(3,2,0)
52.58	1.7405	25.2	(3,2,1)
56.52	1.6281	14.0	(4,0,0)
60.30	1.5350	1.6	(4,1,1)
63.93	1.4562	6.9	(4,2,0)
65.70	1.4211	24.0	(4,2,1)
67.45	1.3884	5.9	(3,3,2)
74.26	1.2772	1.8	(4,3,1)
79.21	1.2093	21.8	(4,3,2)
80.84	1.1890	7.3	(5,2,1)
84.08	1.1512	9.3	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.45748

eV/atom

Energy/atom

-19.22650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2265

eV/atom

Volume/atom

8.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9765

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7462

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2042

J/mol·K

Ω Parameter

71.3106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3237

smaller = more stable mixing

VEC

1.192

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5383

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292711

Reference Citation

The crystal structure and related material properties of HfSc(PaH4)6 were obtained from the Materials Project database (MP-ID: mp-3292711, 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_HfSc(PaH4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51237905
_cell_length_b   6.51237905
_cell_length_c   6.51237905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc(PaH4)6
_chemical_formula_sum   'Hf1 Sc1 Pa6 H24'
_cell_volume   276.19703510
_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
  Hf  Hf0  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa2  1  0.24932141  0.00000000  0.50000000  1.0
  Pa  Pa3  1  0.75067859  0.00000000  0.50000000  1.0
  Pa  Pa4  1  0.00000000  0.50000000  0.24932141  1.0
  Pa  Pa5  1  0.00000000  0.50000000  0.75067859  1.0
  Pa  Pa6  1  0.50000000  0.75067859  0.00000000  1.0
  Pa  Pa7  1  0.50000000  0.24932141  0.00000000  1.0
  H  H8  1  0.00000000  0.15254403  0.29716717  1.0
  H  H9  1  0.50000000  0.21112435  0.64970281  1.0
  H  H10  1  0.50000000  0.78887565  0.35029719  1.0
  H  H11  1  0.78887565  0.64970281  0.50000000  1.0
  H  H12  1  0.21112435  0.64970281  0.50000000  1.0
  H  H13  1  0.35029719  0.50000000  0.78887565  1.0
  H  H14  1  0.64970281  0.50000000  0.78887565  1.0
  H  H15  1  0.29716717  0.00000000  0.15254403  1.0
  H  H16  1  0.15254403  0.29716717  0.00000000  1.0
  H  H17  1  0.84745597  0.70283283  0.00000000  1.0
  H  H18  1  0.29716717  0.00000000  0.84745597  1.0
  H  H19  1  0.84745597  0.29716717  0.00000000  1.0
  H  H20  1  0.70283283  0.00000000  0.15254403  1.0
  H  H21  1  0.70283283  0.00000000  0.84745597  1.0
  H  H22  1  0.15254403  0.70283283  0.00000000  1.0
  H  H23  1  0.00000000  0.84745597  0.70283283  1.0
  H  H24  1  0.00000000  0.15254403  0.70283283  1.0
  H  H25  1  0.00000000  0.84745597  0.29716717  1.0
  H  H26  1  0.64970281  0.50000000  0.21112435  1.0
  H  H27  1  0.35029719  0.50000000  0.21112435  1.0
  H  H28  1  0.78887565  0.35029719  0.50000000  1.0
  H  H29  1  0.21112435  0.35029719  0.50000000  1.0
  H  H30  1  0.50000000  0.78887565  0.64970281  1.0
  H  H31  1  0.50000000  0.21112435  0.35029719  1.0

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