HfSiOs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079323 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfSiOs

MP-ID

mp-1079323

Elements

Sites

Density

14.3869

g/cm³

Volume

137.40

Å³

Cell a

3.6924

Cell b

6.5550

Cell c

6.5549

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.61	5.6768	3.1	(0,1,-1,-1)
15.61	5.6767	1.6	(0,0,0,1)
27.21	3.2775	10.8	(0,2,-2,-1)
27.21	3.2775	21.7	(0,1,-1,-2)
28.84	3.0953	27.2	(1,1,-2,-1)
28.84	3.0953	13.6	(1,0,-1,1)
31.52	2.8384	4.6	(0,2,-2,-2)
31.52	2.8383	2.3	(0,0,0,2)
36.66	2.4512	50.0	(1,2,-3,-1)
36.66	2.4512	100.0	(1,1,-2,-2)
40.07	2.2504	59.1	(1,2,-3,-2)
40.07	2.2503	29.5	(1,0,-1,2)
42.11	2.1456	32.0	(0,3,-3,-2)
42.11	2.1456	32.0	(0,2,-2,-3)
42.11	2.1456	32.0	(0,1,-1,-3)
48.08	1.8923	8.5	(0,3,-3,-3)
48.08	1.8922	4.2	(0,0,0,3)
49.11	1.8552	4.7	(1,3,-4,-2)
49.11	1.8551	4.7	(1,2,-3,-3)
49.11	1.8551	4.7	(1,-1,0,3)
49.36	1.8462	30.9	(2,0,-2,0)
57.27	1.6086	2.9	(2,2,-4,-1)
57.27	1.6086	5.8	(2,1,-3,-2)
58.63	1.5745	4.6	(0,4,-4,-3)

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Energy Properties

Formation Energy/atom

-0.92490

eV/atom

Energy/atom

-36.56170

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-9.7152

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

1.7752

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

0.4859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3742

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.984

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.421

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (6)

aaadcxwt aaadishs aaadmjgx aaadslyh aaaeumhy aaafssog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079323

Reference Citation

The crystal structure and related material properties of HfSiOs were obtained from the Materials Project database (MP-ID: mp-1079323, 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_HfSiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69242941
_cell_length_b   6.55502272
_cell_length_c   6.55491307
_cell_angle_alpha   120.00055508
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiOs
_chemical_formula_sum   'Hf3 Si3 Os3'
_cell_volume   137.39835778
_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  0.50000000  0.58153853  1.00000000  1.0
  Hf  Hf1  1  0.50000000  0.41841046  0.41840651  1.0
  Hf  Hf2  1  0.50000000  1.00000295  0.58159349  1.0
  Si  Si3  1  -0.00000000  0.33331487  0.66668119  1.0
  Si  Si4  1  0.00000000  0.66663268  0.33331881  1.0
  Si  Si5  1  0.50000000  1.00000163  0.00000000  1.0
  Os  Os6  1  0.00000000  0.24751659  1.00000000  1.0
  Os  Os7  1  -0.00000000  0.75248840  0.75249449  1.0
  Os  Os8  1  0.00000000  0.99999390  0.24750551  1.0

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