Zr10GeBi6Ir

High-Entropy Materials HEA

MP-ID: mp-3292599 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10GeBi6Ir

MP-ID

mp-3292599

Elements

Sites

Density

10.0082

g/cm³

Volume

403.34

Å³

Cell a

8.8590

Cell b

8.8590

Cell c

5.9344

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
14.93	5.9344	1.3	(0,0,0,1)
18.91	4.6941	3.5	(1,0,-1,1)
20.05	4.4295	1.5	(2,-1,-1,0)
23.19	3.8361	17.2	(2,0,-2,0)
25.09	3.5497	38.0	(2,-1,-1,1)
27.69	3.2216	1.3	(2,0,-2,1)
30.12	2.9672	18.9	(0,0,0,2)
30.84	2.8998	1.5	(3,-1,-2,0)
32.35	2.7675	1.3	(1,0,-1,2)
34.42	2.6054	89.9	(3,-1,-2,1)
35.09	2.5574	79.7	(3,0,-3,0)
36.45	2.4652	100.0	(2,-1,-1,2)
38.35	2.3470	4.6	(2,0,-2,2)
40.74	2.2147	1.0	(4,-2,-2,0)
42.48	2.1279	1.8	(4,-1,-3,0)
43.62	2.0750	10.7	(4,-2,-2,1)
43.64	2.0739	5.2	(3,-1,-2,2)
45.27	2.0030	19.7	(4,-1,-3,1)
45.27	2.0030	19.7	(4,-3,-1,1)
46.90	1.9372	4.3	(3,0,-3,2)
50.53	1.8062	6.6	(2,-1,-1,3)
51.49	1.7749	20.3	(4,-2,-2,2)
51.95	1.7601	5.9	(5,-2,-3,0)
52.95	1.7292	5.6	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.60011

eV/atom

Energy/atom

-36.41916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4192

eV/atom

Volume/atom

22.41

Å³

c/a Ratio

0.6699

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.6476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.030%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3557

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292599

Reference Citation

The crystal structure and related material properties of Zr10GeBi6Ir were obtained from the Materials Project database (MP-ID: mp-3292599, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr10GeBi6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85896758
_cell_length_b   8.85896724
_cell_length_c   5.93443970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10GeBi6Ir
_chemical_formula_sum   'Zr10 Ge1 Bi6 Ir1'
_cell_volume   403.34490153
_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  0.74177999  1.00000000  0.24582133  1.0
  Zr  Zr1  1  1.00000000  0.74177999  0.24582133  1.0
  Zr  Zr2  1  0.25822001  0.25822001  0.24582133  1.0
  Zr  Zr3  1  0.25822001  0.00000000  0.75417867  1.0
  Zr  Zr4  1  0.00000000  0.25822001  0.75417867  1.0
  Zr  Zr5  1  0.74177999  0.74177999  0.75417867  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  0.39109827  1.00000000  0.24950108  1.0
  Bi  Bi12  1  1.00000000  0.39109827  0.24950108  1.0
  Bi  Bi13  1  0.60890173  0.60890173  0.24950108  1.0
  Bi  Bi14  1  0.60890173  0.00000000  0.75049892  1.0
  Bi  Bi15  1  0.00000000  0.60890173  0.75049892  1.0
  Bi  Bi16  1  0.39109827  0.39109827  0.75049892  1.0
  Ir  Ir17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link