HfPOs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080463 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfPOs

MP-ID

mp-1080463

Elements

Sites

Density

14.7546

g/cm³

Volume

134.95

Å³

Cell a

6.3854

Cell b

6.3854

Cell c

3.8217

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
16.03	5.5300	1.4	(1,0,-1,0)
16.03	5.5300	2.8	(1,-1,0,0)
27.95	3.1927	19.5	(2,-1,-1,0)
27.95	3.1927	9.8	(1,-2,1,0)
28.39	3.1440	12.9	(1,0,-1,1)
28.39	3.1440	25.7	(1,-1,0,1)
32.38	2.7650	1.9	(2,0,-2,0)
32.38	2.7650	3.9	(2,-2,0,0)
36.68	2.4502	100.0	(2,-1,-1,1)
36.68	2.4502	50.0	(1,-2,1,1)
40.26	2.2402	28.2	(2,0,-2,1)
40.26	2.2402	28.2	(2,-2,0,1)
40.26	2.2402	28.2	(0,2,-2,1)
43.29	2.0901	28.6	(3,-1,-2,0)
43.29	2.0901	14.3	(3,-2,-1,0)
43.29	2.0901	14.3	(1,2,-3,0)
43.29	2.0901	28.6	(2,-3,1,0)
47.59	1.9109	33.9	(0,0,0,2)
49.45	1.8433	4.3	(3,0,-3,0)
49.45	1.8433	4.3	(3,-3,0,0)
49.45	1.8433	4.3	(0,3,-3,0)
49.72	1.8338	4.5	(3,-1,-2,1)
49.72	1.8338	4.5	(3,-2,-1,1)
49.72	1.8338	2.2	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.96937

eV/atom

Energy/atom

-36.68228

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6823

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

0.5985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4219

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.381

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmlre aaadsmuh aaaelzlq aaaeulhi aaafdggv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080463

Reference Citation

The crystal structure and related material properties of HfPOs were obtained from the Materials Project database (MP-ID: mp-1080463, 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_HfPOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38544281
_cell_length_b   6.38542412
_cell_length_c   3.82172124
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99990947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPOs
_chemical_formula_sum   'Hf3 P3 Os3'
_cell_volume   134.94935138
_cell_formula_units_Z   3
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  0.41669861  0.41669761  0.50000000  1.0
  Hf  Hf1  1  0.58330139  0.99999900  0.50000000  1.0
  Hf  Hf2  1  0.00000000  0.58330039  0.50000000  1.0
  P  P3  1  0.66666600  0.33333300  -0.00000000  1.0
  P  P4  1  0.33333400  0.66666700  -0.00000000  1.0
  P  P5  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os6  1  0.75120227  0.75120227  -0.00000000  1.0
  Os  Os7  1  0.24879773  0.00000000  0.00000000  1.0
  Os  Os8  1  -0.00000000  0.24879973  0.00000000  1.0

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