Zr10GaSn5Bi2

High-Entropy Materials HEA

MP-ID: mp-3296435 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr10GaSn5Bi2

MP-ID

mp-3296435

Elements

Sites

Density

8.2923

g/cm³

Volume

399.19

Å³

Cell a

8.8074

Cell b

8.7943

Cell c

5.9483

α Angle

89.95

β Angle

90.03

γ Angle

119.95

Space Group

Point Group

Crystal System

Monoclinic

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
11.60	7.6312	3.1	(1,0,0)
11.61	7.6199	1.8	(0,1,0)
14.89	5.9483	4.0	(0,0,1)
18.92	4.6914	3.3	(1,0,1)
18.92	4.6906	1.4	(1,-1,-1)
20.16	4.4037	3.2	(1,1,0)
20.19	4.3972	2.2	(1,-2,0)
23.31	3.8156	1.9	(2,0,0)
23.35	3.8099	9.4	(0,2,0)
25.16	3.5401	4.5	(2,-1,-1)
25.17	3.5385	10.7	(1,1,-1)
25.18	3.5375	5.5	(1,-2,-1)
25.20	3.5344	2.6	(1,-2,1)
27.80	3.2094	1.0	(0,2,1)
27.82	3.2071	3.1	(0,2,-1)
30.05	2.9741	25.8	(0,0,2)
31.01	2.8837	1.2	(2,1,0)
31.01	2.8837	1.2	(3,-1,0)
31.03	2.8819	1.9	(1,2,0)
31.07	2.8788	2.6	(1,-3,0)
32.31	2.7711	1.0	(1,0,2)
34.56	2.5952	31.1	(3,-1,-1)
34.57	2.5945	23.0	(2,1,-1)
34.58	2.5941	21.0	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.65678

eV/atom

Energy/atom

-27.30545

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3055

eV/atom

Volume/atom

22.18

Å³

c/a Ratio

0.6754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.3929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3138

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296435

Reference Citation

The crystal structure and related material properties of Zr10GaSn5Bi2 were obtained from the Materials Project database (MP-ID: mp-3296435, 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_Zr10GaSn5Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80736680
_cell_length_b   8.79430928
_cell_length_c   5.94826908
_cell_angle_alpha   89.94782855
_cell_angle_beta   90.02604915
_cell_angle_gamma   119.95096670
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10GaSn5Bi2
_chemical_formula_sum   'Zr10 Ga1 Sn5 Bi2'
_cell_volume   399.19330226
_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  0.66913330  0.33534596  0.00351067  1.0
  Zr  Zr1  1  0.33086670  0.66621366  0.00351067  1.0
  Zr  Zr2  1  0.33055650  0.66599847  0.49633273  1.0
  Zr  Zr3  1  0.66944350  0.33544097  0.49633273  1.0
  Zr  Zr4  1  0.73484759  0.72987223  0.73696512  1.0
  Zr  Zr5  1  0.26515241  0.99502464  0.73696512  1.0
  Zr  Zr6  1  0.00000000  0.27097856  0.73713614  1.0
  Zr  Zr7  1  0.27405765  0.27411232  0.26212348  1.0
  Zr  Zr8  1  0.72594235  0.00005468  0.26212348  1.0
  Zr  Zr9  1  1.00000000  0.72510804  0.26302942  1.0
  Ga  Ga10  1  1.00000000  0.00054102  0.49488513  1.0
  Sn  Sn11  1  0.00000000  0.00018469  0.00505657  1.0
  Sn  Sn12  1  0.00000000  0.60872076  0.75418314  1.0
  Sn  Sn13  1  0.61358307  0.61428291  0.24718635  1.0
  Sn  Sn14  1  0.38641693  0.00069884  0.24718635  1.0
  Sn  Sn15  1  1.00000000  0.38736838  0.24595889  1.0
  Bi  Bi16  1  0.39119926  0.39062657  0.75375601  1.0
  Bi  Bi17  1  0.60880074  0.99942732  0.75375601  1.0

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