HfSc2P3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202862 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

HfSc2P3

MP-ID

mp-3202862

Elements

Sites

Density

5.4323

g/cm³

Volume

110.45

Å³

Cell a

6.4739

Cell b

6.4739

Cell c

6.4739

α Angle

146.50

β Angle

131.90

γ Angle

59.88

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.80	5.6098	71.1	(1,1,-1)
18.58	4.7747	100.0	(1,0,0)
25.15	3.5408	24.1	(0,1,0)
25.15	3.5408	24.1	(1,0,-1)
29.27	3.0512	29.4	(2,1,-1)
29.27	3.0512	29.4	(1,2,-2)
29.32	3.0466	29.3	(1,-1,0)
29.32	3.0466	29.3	(0,0,1)
31.91	2.8049	13.2	(2,2,-2)
33.47	2.6773	11.5	(0,2,-1)
33.47	2.6773	23.0	(2,0,-1)
33.47	2.6773	11.5	(1,1,-2)
33.94	2.6415	86.5	(1,2,-1)
33.94	2.6415	86.5	(2,1,-2)
33.98	2.6382	86.2	(1,-1,1)
37.68	2.3873	17.8	(2,0,0)
42.74	2.1155	12.5	(2,-1,0)
42.74	2.1155	12.5	(1,0,1)
43.84	2.0650	10.7	(3,2,-2)
43.87	2.0635	12.6	(3,1,-2)
43.87	2.0635	12.6	(2,2,-1)
47.27	1.9230	9.8	(2,3,-2)
47.30	1.9217	9.3	(3,1,-1)
48.69	1.8699	29.9	(3,3,-3)

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Energy Properties

Formation Energy/atom

-1.61036

eV/atom

Energy/atom

-17.43613

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4361

eV/atom

Volume/atom

18.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.834%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4255

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahafza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202862

Reference Citation

The crystal structure and related material properties of HfSc2P3 were obtained from the Materials Project database (MP-ID: mp-3202862, 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_HfSc2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47387568
_cell_length_b   6.47387562
_cell_length_c   6.47387479
_cell_angle_alpha   146.49980227
_cell_angle_beta   131.90328126
_cell_angle_gamma   59.88355894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2P3
_chemical_formula_sum   'Hf1 Sc2 P3'
_cell_volume   110.44972121
_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  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.66753299  0.66753299  0.00000000  1.0
  Sc  Sc2  1  0.33246701  0.33246701  1.00000000  1.0
  P  P3  1  0.50000000  0.00000000  0.50000000  1.0
  P  P4  1  0.16417966  0.66417966  0.50000000  1.0
  P  P5  1  0.83582034  0.33582034  0.50000000  1.0

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