Hf4BeNbSb3

High-Entropy Materials HEA

MP-ID: mp-3294618 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf4BeNbSb3

MP-ID

mp-3294618

Elements

Sites

Density

11.3322

g/cm³

Volume

346.16

Å³

Cell a

8.4124

Cell b

8.4124

Cell c

5.6482

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
12.15	7.2853	1.0	(1,0,-1,0)
15.69	5.6482	1.7	(0,0,0,1)
21.12	4.2062	1.7	(2,-1,-1,0)
24.44	3.6427	4.8	(2,0,-2,0)
26.42	3.3735	6.1	(2,-1,-1,1)
31.68	2.8241	18.0	(0,0,0,2)
32.52	2.7536	8.9	(2,1,-3,0)
32.52	2.7536	17.8	(3,-1,-2,0)
34.05	2.6332	12.9	(1,0,-1,2)
36.30	2.4751	100.0	(3,-1,-2,1)
37.02	2.4284	46.9	(3,0,-3,0)
38.39	2.3446	66.9	(2,-1,-1,2)
40.41	2.2319	2.3	(2,0,-2,2)
44.86	2.0206	1.1	(4,-1,-3,0)
46.05	1.9709	1.1	(2,2,-4,1)
46.05	1.9709	2.3	(4,-2,-2,1)
47.81	1.9025	11.1	(4,-1,-3,1)
49.50	1.8413	1.7	(3,0,-3,2)
50.08	1.8213	3.7	(4,0,-4,0)
53.31	1.7184	1.0	(2,-1,-1,3)
54.39	1.6868	5.5	(2,2,-4,2)
54.39	1.6868	11.0	(4,-2,-2,2)
55.96	1.6433	3.1	(4,-1,-3,2)
57.50	1.6027	15.6	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.52867

eV/atom

Energy/atom

-32.39496

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3950

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

0.6714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Hf · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.5102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3278

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294618

Reference Citation

The crystal structure and related material properties of Hf4BeNbSb3 were obtained from the Materials Project database (MP-ID: mp-3294618, 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_Hf4BeNbSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41236898
_cell_length_b   8.41236888
_cell_length_c   5.64815807
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4BeNbSb3
_chemical_formula_sum   'Hf8 Be2 Nb2 Sb6'
_cell_volume   346.15779091
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf2  1  0.74745391  0.74745391  0.74506555  1.0
  Hf  Hf3  1  0.25254609  1.00000000  0.74506555  1.0
  Hf  Hf4  1  1.00000000  0.25254609  0.74506555  1.0
  Hf  Hf5  1  0.25254609  0.25254609  0.25493445  1.0
  Hf  Hf6  1  0.74745391  0.00000000  0.25493445  1.0
  Hf  Hf7  1  0.00000000  0.74745391  0.25493445  1.0
  Be  Be8  1  0.00000000  0.00000000  0.50000000  1.0
  Be  Be9  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb10  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb11  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb12  1  0.39181329  0.39181329  0.75505840  1.0
  Sb  Sb13  1  0.60818671  1.00000000  0.75505840  1.0
  Sb  Sb14  1  1.00000000  0.60818671  0.75505840  1.0
  Sb  Sb15  1  0.60818671  0.60818671  0.24494160  1.0
  Sb  Sb16  1  0.39181329  0.00000000  0.24494160  1.0
  Sb  Sb17  1  0.00000000  0.39181329  0.24494160  1.0

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