Zr10GeBi6Pt

High-Entropy Materials HEA

MP-ID: mp-3292491 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10GeBi6Pt

MP-ID

mp-3292491

Elements

Sites

Density

10.0286

g/cm³

Volume

403.00

Å³

Cell a

8.8499

Cell b

8.8499

Cell c

5.9415

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
18.90	4.6957	2.9	(1,0,-1,1)
20.07	4.4250	1.1	(1,1,-2,0)
23.21	3.8321	5.2	(2,0,-2,0)
23.21	3.8321	10.5	(2,-2,0,0)
25.09	3.5489	37.2	(2,-1,-1,1)
27.70	3.2204	1.7	(2,0,-2,1)
30.08	2.9707	18.4	(0,0,0,2)
30.87	2.8968	1.0	(3,-1,-2,0)
32.32	2.7699	1.4	(1,0,-1,2)
34.44	2.6038	83.2	(3,-1,-2,1)
35.13	2.5548	27.8	(3,0,-3,0)
35.13	2.5548	55.6	(3,-3,0,0)
36.43	2.4664	100.0	(2,-1,-1,2)
38.34	2.3479	3.9	(2,0,-2,2)
43.64	2.0740	3.0	(3,-1,-2,2)
43.64	2.0740	1.5	(2,-3,1,2)
43.66	2.0734	9.8	(4,-2,-2,1)
45.31	2.0015	37.8	(4,-1,-3,1)
46.91	1.9370	5.4	(3,0,-3,2)
50.49	1.8077	6.4	(2,-1,-1,3)
51.50	1.7744	21.1	(4,-2,-2,2)
52.01	1.7583	5.5	(5,-2,-3,0)
52.97	1.7287	2.6	(4,-1,-3,2)
52.97	1.7287	2.6	(3,-4,1,2)

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Energy Properties

Formation Energy/atom

-0.62837

eV/atom

Energy/atom

-36.39899

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3990

eV/atom

Volume/atom

22.39

Å³

c/a Ratio

0.6714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.6158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3630

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfioh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292491

Reference Citation

The crystal structure and related material properties of Zr10GeBi6Pt were obtained from the Materials Project database (MP-ID: mp-3292491, 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_Zr10GeBi6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84992310
_cell_length_b   8.84992217
_cell_length_c   5.94145333
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10GeBi6Pt
_chemical_formula_sum   'Zr10 Ge1 Bi6 Pt1'
_cell_volume   402.99742446
_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  0.73713943  1.00000000  0.25453470  1.0
  Zr  Zr1  1  0.00000000  0.73713943  0.25453470  1.0
  Zr  Zr2  1  0.26286057  0.26286057  0.25453470  1.0
  Zr  Zr3  1  0.26286057  0.00000000  0.74546530  1.0
  Zr  Zr4  1  1.00000000  0.26286057  0.74546530  1.0
  Zr  Zr5  1  0.73713943  0.73713943  0.74546530  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
  Ge  Ge10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.38913927  1.00000000  0.24746260  1.0
  Bi  Bi12  1  0.00000000  0.38913927  0.24746260  1.0
  Bi  Bi13  1  0.61086073  0.61086073  0.24746260  1.0
  Bi  Bi14  1  0.61086073  0.00000000  0.75253740  1.0
  Bi  Bi15  1  1.00000000  0.61086073  0.75253740  1.0
  Bi  Bi16  1  0.38913927  0.38913927  0.75253740  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.00000000  1.0

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