Hf10Be2InSb5

High-Entropy Materials HEA

MP-ID: mp-3294621 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf10Be2InSb5

MP-ID

mp-3294621

Elements

Sites

Density

11.8467

g/cm³

Volume

354.14

Å³

Cell a

8.4750

Cell b

8.4750

Cell c

5.6950

α Angle

90.00

β Angle

90.00

γ Angle

120.03

Space Group

Amm2

Point Group

mm2

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
12.06	7.3405	7.3	(1,-1,0,0)
12.06	7.3375	5.5	(0,1,-1,0)
12.06	7.3375	5.5	(1,0,-1,0)
24.25	3.6703	9.2	(2,-2,0,0)
24.26	3.6688	9.9	(0,2,-2,0)
24.26	3.6688	9.9	(2,0,-2,0)
26.21	3.3996	3.9	(1,-2,1,1)
26.21	3.3996	3.9	(2,-1,-1,1)
26.22	3.3987	3.5	(1,1,-2,1)
31.42	2.8475	48.2	(0,0,0,2)
32.27	2.7743	21.1	(2,-3,1,0)
32.27	2.7743	21.1	(3,-2,-1,0)
32.27	2.7738	17.3	(1,-3,2,0)
32.27	2.7738	17.3	(3,-1,-2,0)
32.28	2.7730	22.1	(1,2,-3,0)
32.28	2.7730	22.1	(2,1,-3,0)
33.76	2.6548	22.2	(1,-1,0,2)
33.76	2.6546	21.2	(0,1,-1,2)
33.76	2.6546	21.2	(1,0,-1,2)
36.01	2.4941	59.5	(2,-3,1,1)
36.01	2.4941	59.5	(3,-2,-1,1)
36.02	2.4938	57.8	(1,-3,2,1)
36.02	2.4937	57.8	(3,-1,-2,1)
36.02	2.4932	57.1	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

-0.51864

eV/atom

Energy/atom

-34.47977

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4798

eV/atom

Volume/atom

19.67

Å³

c/a Ratio

0.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

1.0879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3270

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.290

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294621

Reference Citation

The crystal structure and related material properties of Hf10Be2InSb5 were obtained from the Materials Project database (MP-ID: mp-3294621, 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_Hf10Be2InSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47495135
_cell_length_b   8.47497056
_cell_length_c   5.69497527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02708500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf10Be2InSb5
_chemical_formula_sum   'Hf10 Be2 In1 Sb5'
_cell_volume   354.14351348
_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  0.66894678  0.33300683  0.49828402  1.0
  Hf  Hf1  1  0.33300897  0.66894721  0.49828768  1.0
  Hf  Hf2  1  0.33300897  0.66894721  0.00171232  1.0
  Hf  Hf3  1  0.66894678  0.33300683  0.00171598  1.0
  Hf  Hf4  1  0.74142197  0.74142176  0.25000000  1.0
  Hf  Hf5  1  0.26038597  0.00202592  0.25000000  1.0
  Hf  Hf6  1  0.00202320  0.26038469  0.25000000  1.0
  Hf  Hf7  1  0.24081673  0.24081571  0.75000000  1.0
  Hf  Hf8  1  0.75449140  0.99837807  0.75000000  1.0
  Hf  Hf9  1  0.99837801  0.75449164  0.75000000  1.0
  Be  Be10  1  0.00029460  0.00029482  0.02471921  1.0
  Be  Be11  1  0.00029460  0.00029482  0.47528079  1.0
  In  In12  1  0.38821702  0.38822781  0.25000000  1.0
  Sb  Sb13  1  0.61395944  0.00060325  0.25000000  1.0
  Sb  Sb14  1  0.00060127  0.61395578  0.25000000  1.0
  Sb  Sb15  1  0.59986029  0.59985906  0.75000000  1.0
  Sb  Sb16  1  0.39403284  0.00130927  0.75000000  1.0
  Sb  Sb17  1  0.00131114  0.39402932  0.75000000  1.0

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