Hf5Ti5(BSb3)2

High-Entropy Materials HEA

MP-ID: mp-3294108 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf5Ti5(BSb3)2

MP-ID

mp-3294108

Elements

Sites

Density

9.6485

g/cm³

Volume

324.24

Å³

Cell a

8.2309

Cell b

8.2309

Cell c

5.5336

α Angle

90.00

β Angle

90.00

γ Angle

120.13

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
12.41	7.1328	1.2	(1,-1,0,0)
12.43	7.1189	25.3	(1,0,-1,0)
16.02	5.5336	2.7	(0,0,0,1)
20.31	4.3721	3.3	(1,-1,0,1)
20.33	4.3689	6.3	(1,0,-1,1)
21.59	4.1154	27.9	(2,-1,-1,0)
21.64	4.1074	6.0	(1,1,-2,0)
24.97	3.5664	1.3	(2,-2,0,0)
25.02	3.5594	2.0	(2,0,-2,0)
27.04	3.2981	3.6	(1,1,-2,1)
29.80	2.9977	1.8	(2,-2,0,1)
29.85	2.9936	2.7	(2,0,-2,1)
32.36	2.7668	67.1	(0,0,0,2)
33.24	2.6952	9.7	(2,-3,1,0)
33.24	2.6952	9.7	(3,-2,-1,0)
33.27	2.6929	8.0	(3,-1,-2,0)
33.32	2.6892	9.9	(1,2,-3,0)
33.32	2.6892	9.9	(2,1,-3,0)
34.78	2.5795	2.7	(1,-1,0,2)
34.79	2.5789	12.9	(1,0,-1,2)
37.10	2.4231	82.5	(3,-2,-1,1)
37.13	2.4214	100.0	(3,-1,-2,1)
37.17	2.4187	78.2	(2,1,-3,1)
37.84	2.3776	7.8	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.71602

eV/atom

Energy/atom

-26.23693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2369

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

0.6723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Sb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.7860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3244

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.135

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294108

Reference Citation

The crystal structure and related material properties of Hf5Ti5(BSb3)2 were obtained from the Materials Project database (MP-ID: mp-3294108, 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_Hf5Ti5(BSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23087455
_cell_length_b   8.23087521
_cell_length_c   5.53356305
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.12879073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ti5(BSb3)2
_chemical_formula_sum   'Hf5 Ti5 B2 Sb6'
_cell_volume   324.23687917
_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  0.23437779  0.00279332  0.75000000  1.0
  Hf  Hf1  1  0.76076548  0.99695251  0.25000000  1.0
  Hf  Hf2  1  0.00279332  0.23437779  0.75000000  1.0
  Hf  Hf3  1  0.99695251  0.76076548  0.25000000  1.0
  Hf  Hf4  1  0.76907101  0.76907101  0.75000000  1.0
  Ti  Ti5  1  0.22852458  0.22852458  0.25000000  1.0
  Ti  Ti6  1  0.33409684  0.66916341  0.50004090  1.0
  Ti  Ti7  1  0.66916341  0.33409684  0.50004090  1.0
  Ti  Ti8  1  0.66916341  0.33409684  0.99995910  1.0
  Ti  Ti9  1  0.33409684  0.66916341  0.99995910  1.0
  B  B10  1  0.00272224  0.00272224  0.49023634  1.0
  B  B11  1  0.00272224  0.00272224  0.00976366  1.0
  Sb  Sb12  1  0.59724449  0.00080027  0.75000000  1.0
  Sb  Sb13  1  0.40010977  0.00403724  0.25000000  1.0
  Sb  Sb14  1  0.00080027  0.59724449  0.75000000  1.0
  Sb  Sb15  1  0.00403724  0.40010977  0.25000000  1.0
  Sb  Sb16  1  0.40386531  0.40386531  0.75000000  1.0
  Sb  Sb17  1  0.58949523  0.58949523  0.25000000  1.0

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