Zr10NiBi6B

High-Entropy Materials HEA

MP-ID: mp-3294732 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10NiBi6B

MP-ID

mp-3294732

Elements

Sites

Density

9.5500

g/cm³

Volume

388.73

Å³

Cell a

8.6975

Cell b

8.6975

Cell c

5.9337

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
11.75	7.5323	5.9	(1,0,-1,0)
20.42	4.3488	6.5	(2,-1,-1,0)
23.62	3.7661	7.8	(2,0,-2,0)
25.39	3.5076	27.6	(2,-1,-1,1)
25.39	3.5076	13.8	(1,-2,1,1)
30.12	2.9669	25.6	(0,0,0,2)
31.42	2.8469	7.8	(3,-1,-2,0)
31.42	2.8469	3.9	(2,-3,1,0)
34.96	2.5668	100.0	(3,-1,-2,1)
35.76	2.5108	45.2	(3,0,-3,0)
36.67	2.4508	68.2	(2,-1,-1,2)
38.63	2.3306	13.8	(2,0,-2,2)
43.31	2.0891	8.0	(4,-1,-3,0)
44.09	2.0542	1.6	(3,-1,-2,2)
44.37	2.0416	16.1	(4,-2,-2,1)
46.06	1.9705	16.2	(4,-1,-3,1)
46.06	1.9705	16.2	(3,-4,1,1)
47.44	1.9166	1.3	(3,0,-3,2)
47.44	1.9166	2.7	(3,-3,0,2)
50.70	1.8004	7.3	(2,-1,-1,3)
52.15	1.7538	7.6	(4,-2,-2,2)
52.15	1.7538	3.8	(2,-4,2,2)
52.99	1.7280	2.1	(5,-2,-3,0)
52.99	1.7280	1.1	(3,-5,2,0)

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Energy Properties

Formation Energy/atom

-0.53909

eV/atom

Energy/atom

-33.75241

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7524

eV/atom

Volume/atom

21.60

Å³

c/a Ratio

0.6822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.5171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3382

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294732

Reference Citation

The crystal structure and related material properties of Zr10NiBi6B were obtained from the Materials Project database (MP-ID: mp-3294732, 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_Zr10NiBi6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69750258
_cell_length_b   8.69750152
_cell_length_c   5.93372650
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10NiBi6B
_chemical_formula_sum   'Zr10 Ni1 Bi6 B1'
_cell_volume   388.72927770
_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
  Zr  Zr0  1  0.76334118  0.76334118  0.76659778  1.0
  Zr  Zr1  1  0.23665882  0.00000000  0.76659778  1.0
  Zr  Zr2  1  1.00000000  0.23665882  0.76659778  1.0
  Zr  Zr3  1  0.23665882  0.23665882  0.23340222  1.0
  Zr  Zr4  1  0.76334118  1.00000000  0.23340222  1.0
  Zr  Zr5  1  0.00000000  0.76334118  0.23340222  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.39497279  0.39497279  0.74420372  1.0
  Bi  Bi12  1  0.60502721  1.00000000  0.74420372  1.0
  Bi  Bi13  1  0.00000000  0.60502721  0.74420372  1.0
  Bi  Bi14  1  0.60502721  0.60502721  0.25579628  1.0
  Bi  Bi15  1  0.39497279  0.00000000  0.25579628  1.0
  Bi  Bi16  1  1.00000000  0.39497279  0.25579628  1.0
  B  B17  1  0.00000000  0.00000000  0.00000000  1.0

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