Zr10InBi6Pt

High-Entropy Materials HEA

MP-ID: mp-3292608 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10InBi6Pt

MP-ID

mp-3292608

Elements

Sites

Density

10.0236

g/cm³

Volume

410.19

Å³

Cell a

8.9013

Cell b

8.9013

Cell c

5.9779

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
18.78	4.7239	1.8	(1,0,-1,1)
19.95	4.4506	1.1	(2,-1,-1,0)
23.08	3.8544	14.8	(2,0,-2,0)
24.94	3.5699	33.5	(2,-1,-1,1)
29.89	2.9889	15.5	(0,0,0,2)
32.12	2.7868	2.3	(1,0,-1,2)
34.24	2.6191	66.1	(3,-1,-2,1)
34.92	2.5696	90.0	(3,0,-3,0)
36.20	2.4813	100.0	(2,-1,-1,2)
38.10	2.3620	2.0	(2,0,-2,2)
43.37	2.0864	4.3	(3,-1,-2,2)
43.39	2.0855	8.0	(4,-2,-2,1)
45.03	2.0131	32.6	(4,-1,-3,1)
46.61	1.9485	6.4	(3,0,-3,2)
50.16	1.8187	3.9	(1,1,-2,3)
50.16	1.8187	2.0	(2,-1,-1,3)
51.18	1.7849	15.5	(2,2,-4,2)
51.18	1.7849	7.8	(4,-2,-2,2)
51.69	1.7685	5.3	(5,-2,-3,0)
52.63	1.7389	5.2	(4,-1,-3,2)
54.08	1.6959	3.4	(3,2,-5,1)
54.08	1.6959	3.4	(5,-2,-3,1)
54.55	1.6822	1.7	(5,-1,-4,0)
55.90	1.6448	16.2	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.55349

eV/atom

Energy/atom

-36.80782

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.8078

eV/atom

Volume/atom

22.79

Å³

c/a Ratio

0.6716

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

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

0.6966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.240%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3541

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292608

Reference Citation

The crystal structure and related material properties of Zr10InBi6Pt were obtained from the Materials Project database (MP-ID: mp-3292608, 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_Zr10InBi6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90127253
_cell_length_b   8.90127284
_cell_length_c   5.97786618
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10InBi6Pt
_chemical_formula_sum   'Zr10 In1 Bi6 Pt1'
_cell_volume   410.18620739
_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  0.72897154  1.00000000  0.23834895  1.0
  Zr  Zr1  1  1.00000000  0.72897154  0.23834895  1.0
  Zr  Zr2  1  0.27102846  0.27102846  0.23834895  1.0
  Zr  Zr3  1  0.27102846  0.00000000  0.76165105  1.0
  Zr  Zr4  1  0.00000000  0.27102846  0.76165105  1.0
  Zr  Zr5  1  0.72897154  0.72897154  0.76165105  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr8  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr9  1  0.33333300  0.66666700  0.00000000  1.0
  In  In10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.38499039  1.00000000  0.25417591  1.0
  Bi  Bi12  1  1.00000000  0.38499039  0.25417591  1.0
  Bi  Bi13  1  0.61500961  0.61500961  0.25417591  1.0
  Bi  Bi14  1  0.61500961  0.00000000  0.74582409  1.0
  Bi  Bi15  1  0.00000000  0.61500961  0.74582409  1.0
  Bi  Bi16  1  0.38499039  0.38499039  0.74582409  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.00000000  1.0

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