Zr10In5Ga2Bi

High-Entropy Materials HEA

MP-ID: mp-3294012 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10In5Ga2Bi

MP-ID

mp-3294012

Elements

Sites

Density

7.7433

g/cm³

Volume

393.46

Å³

Cell a

8.7520

Cell b

8.7759

Cell c

5.9207

α Angle

90.00

β Angle

90.00

γ Angle

120.09

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
11.65	7.5932	3.8	(0,1,0)
11.69	7.5725	1.6	(1,0,0)
19.01	4.6691	3.0	(0,1,1)
19.03	4.6642	1.5	(1,0,1)
20.29	4.3760	1.6	(1,1,0)
23.43	3.7966	1.9	(0,2,0)
23.50	3.7863	2.0	(2,0,0)
25.26	3.5253	5.1	(1,-2,1)
25.31	3.5191	8.7	(1,1,1)
30.19	2.9603	23.1	(0,0,2)
31.14	2.8722	2.1	(1,-3,0)
31.20	2.8666	2.8	(1,2,0)
31.24	2.8633	5.5	(2,1,0)
32.47	2.7571	1.6	(1,0,2)
34.71	2.5842	45.0	(1,-3,1)
34.77	2.5801	45.6	(1,2,1)
34.80	2.5777	28.7	(2,1,1)
35.47	2.5311	37.6	(0,3,0)
35.47	2.5311	37.6	(3,-3,0)
35.57	2.5242	40.4	(3,0,0)
36.62	2.4541	42.9	(1,-2,2)
36.65	2.4520	100.0	(1,1,2)
38.56	2.3345	2.7	(0,2,2)
38.61	2.3321	2.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.51516

eV/atom

Energy/atom

-23.94731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9473

eV/atom

Volume/atom

21.86

Å³

c/a Ratio

0.6765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0961

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.9682

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2477

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.746

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294012

Reference Citation

The crystal structure and related material properties of Zr10In5Ga2Bi were obtained from the Materials Project database (MP-ID: mp-3294012, 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_Zr10In5Ga2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75197863
_cell_length_b   8.77592215
_cell_length_c   5.92066650
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09053423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10In5Ga2Bi
_chemical_formula_sum   'Zr10 In5 Ga2 Bi1'
_cell_volume   393.46247428
_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  0.66341868  0.33271355  0.99765551  1.0
  Zr  Zr1  1  0.33658132  0.66929487  0.99765551  1.0
  Zr  Zr2  1  0.33658132  0.66929487  0.50234449  1.0
  Zr  Zr3  1  0.66341868  0.33271355  0.50234449  1.0
  Zr  Zr4  1  0.73537623  0.73574742  0.75000000  1.0
  Zr  Zr5  1  0.26462377  0.00037020  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.26187009  0.75000000  1.0
  Zr  Zr7  1  0.26130188  0.25942392  0.25000000  1.0
  Zr  Zr8  1  0.73869812  0.99812204  0.25000000  1.0
  Zr  Zr9  1  0.00000000  0.73916214  0.25000000  1.0
  In  In10  1  0.38560870  0.38686390  0.75000000  1.0
  In  In11  1  0.61439130  0.00125520  0.75000000  1.0
  In  In12  1  0.00000000  0.61580867  0.75000000  1.0
  In  In13  1  0.61198717  0.61230871  0.25000000  1.0
  In  In14  1  0.38801283  0.00032153  0.25000000  1.0
  Ga  Ga15  1  0.00000000  0.99774845  0.99593635  1.0
  Ga  Ga16  1  0.00000000  0.99774845  0.50406365  1.0
  Bi  Bi17  1  0.00000000  0.38923344  0.25000000  1.0

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