HfU9S20

高熵材料 HEA

MP-ID: mp-3295568 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

HfU9S20

MP-ID

mp-3295568

Elements

Sites

Density

7.4727

g/cm³

Volume

658.21

Å³

Cell a

10.2143

Cell b

10.2143

Cell c

6.3088

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.25	7.2226	1.9	(1,1,0)
14.04	6.3088	1.9	(0,0,1)
16.52	5.3675	5.7	(1,0,1)
17.36	5.1072	1.8	(2,0,0)
18.68	4.7514	3.2	(1,1,1)
22.40	3.9695	1.9	(2,0,1)
24.05	3.6999	100.0	(2,1,1)
24.65	3.6113	4.4	(2,2,0)
27.62	3.2301	23.5	(3,1,0)
28.29	3.1544	13.7	(0,0,2)
29.82	2.9963	1.2	(3,0,1)
30.93	2.8907	1.8	(1,1,2)
31.11	2.8751	3.9	(3,1,1)
33.39	2.6838	5.9	(2,0,2)
34.56	2.5957	6.5	(2,1,2)
34.71	2.5843	7.4	(3,2,1)
35.14	2.5536	3.4	(4,0,0)
37.35	2.4075	9.0	(3,3,0)
38.92	2.3140	2.9	(3,0,2)
39.06	2.3059	25.9	(4,1,1)
39.45	2.2840	11.9	(4,2,0)
39.95	2.2568	24.9	(3,1,2)
42.07	2.1476	1.6	(4,2,1)
42.91	2.1077	2.5	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.76820

eV/atom

Energy/atom

-32.61188

eV/atom

Energy above Hull

0.0184

eV/atom

Uncorrected Energy

-32.6119

eV/atom

Volume/atom

21.94

Å³

c/a Ratio

0.6176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9979

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

0.7010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5696

smaller = more stable mixing

VEC

5.905

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295568

Reference Citation

The crystal structure and related material properties of HfU9S20 were obtained from the Materials Project database (MP-ID: mp-3295568, 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_HfU9S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21432686
_cell_length_b   10.21432686
_cell_length_c   6.30878692
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfU9S20
_chemical_formula_sum   'Hf1 U9 S20'
_cell_volume   658.21134225
_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  0.00000000  0.84212294  1.0
  U  U1  1  0.83762172  0.14656794  0.25479822  1.0
  U  U2  1  0.64656794  0.66237828  0.25479822  1.0
  U  U3  1  0.35343206  0.33762172  0.25479822  1.0
  U  U4  1  0.16237828  0.85343206  0.25479822  1.0
  U  U5  1  0.33966175  0.65344940  0.75659013  1.0
  U  U6  1  0.15344940  0.16033825  0.75659013  1.0
  U  U7  1  0.84655060  0.83966175  0.75659013  1.0
  U  U8  1  0.66033825  0.34655060  0.75659013  1.0
  U  U9  1  0.00000000  0.50000000  0.14248025  1.0
  S  S10  1  0.70514561  0.08392413  0.62532730  1.0
  S  S11  1  0.58392413  0.79485439  0.62532730  1.0
  S  S12  1  0.41607587  0.20514561  0.62532730  1.0
  S  S13  1  0.29485439  0.91607587  0.62532730  1.0
  S  S14  1  0.69769356  0.91432859  0.09265546  1.0
  S  S15  1  0.58567141  0.19769356  0.09265546  1.0
  S  S16  1  0.41432859  0.80230644  0.09265546  1.0
  S  S17  1  0.30230644  0.08567141  0.09265546  1.0
  S  S18  1  0.50000000  0.50000000  0.00578105  1.0
  S  S19  1  0.00000000  0.00000000  0.00578105  1.0
  S  S20  1  0.21070679  0.41093905  0.89471018  1.0
  S  S21  1  0.08906095  0.71070679  0.89471018  1.0
  S  S22  1  0.91093905  0.28929321  0.89471018  1.0
  S  S23  1  0.78929321  0.58906095  0.89471018  1.0
  S  S24  1  0.50000000  0.50000000  0.50559795  1.0
  S  S25  1  0.00000000  0.00000000  0.50559795  1.0
  S  S26  1  0.21345218  0.59677245  0.37407867  1.0
  S  S27  1  0.09677245  0.28654782  0.37407867  1.0
  S  S28  1  0.90322755  0.71345218  0.37407867  1.0
  S  S29  1  0.78654782  0.40322755  0.37407867  1.0

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