Zr10GaAgBi6

High-Entropy Materials HEA

MP-ID: mp-3292535 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10GaAgBi6

MP-ID

mp-3292535

Elements

Sites

Density

9.6329

g/cm³

Volume

404.02

Å³

Cell a

8.8425

Cell b

8.8425

Cell c

5.9664

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
11.56	7.6579	1.5	(1,0,-1,0)
20.08	4.4213	6.0	(2,-1,-1,0)
23.23	3.8289	9.3	(2,0,-2,0)
25.07	3.5523	39.9	(2,-1,-1,1)
29.95	2.9832	22.8	(0,0,0,2)
30.89	2.8944	2.2	(3,-1,-2,0)
34.44	2.6042	79.0	(3,-1,-2,1)
35.16	2.5526	92.0	(3,0,-3,0)
36.33	2.4729	100.0	(2,-1,-1,2)
38.25	2.3533	5.6	(2,0,-2,2)
42.57	2.1239	2.2	(4,-3,-1,0)
43.57	2.0773	1.7	(3,-1,-2,2)
43.67	2.0729	9.9	(4,-2,-2,1)
45.32	2.0009	37.3	(4,-1,-3,1)
46.84	1.9395	7.4	(3,-3,0,2)
46.84	1.9395	3.7	(3,0,-3,2)
50.31	1.8138	2.3	(1,-2,1,3)
50.31	1.8138	4.7	(2,-1,-1,3)
51.45	1.7761	7.3	(2,-4,2,2)
51.45	1.7761	14.7	(4,-2,-2,2)
52.06	1.7568	3.8	(5,-2,-3,0)
52.92	1.7302	2.0	(4,-1,-3,2)
54.44	1.6853	5.5	(3,2,-5,1)
54.44	1.6853	2.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.50209

eV/atom

Energy/atom

-34.46377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4638

eV/atom

Volume/atom

22.45

Å³

c/a Ratio

0.6747

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

0.7612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3277

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfipz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292535

Reference Citation

The crystal structure and related material properties of Zr10GaAgBi6 were obtained from the Materials Project database (MP-ID: mp-3292535, 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_Zr10GaAgBi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84253288
_cell_length_b   8.84253363
_cell_length_c   5.96643233
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10GaAgBi6
_chemical_formula_sum   'Zr10 Ga1 Ag1 Bi6'
_cell_volume   404.01617346
_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  0.73068045  1.00000000  0.26211416  1.0
  Zr  Zr1  1  0.00000000  0.73068045  0.26211416  1.0
  Zr  Zr2  1  0.26931955  0.26931955  0.26211416  1.0
  Zr  Zr3  1  0.26931955  0.00000000  0.73788584  1.0
  Zr  Zr4  1  1.00000000  0.26931955  0.73788584  1.0
  Zr  Zr5  1  0.73068045  0.73068045  0.73788584  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
  Ga  Ga10  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.38484319  0.00000000  0.24477738  1.0
  Bi  Bi13  1  1.00000000  0.38484319  0.24477738  1.0
  Bi  Bi14  1  0.61515681  0.61515681  0.24477738  1.0
  Bi  Bi15  1  0.61515681  1.00000000  0.75522262  1.0
  Bi  Bi16  1  0.00000000  0.61515681  0.75522262  1.0
  Bi  Bi17  1  0.38484319  0.38484319  0.75522262  1.0

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