Zr10In3Bi3As2

High-Entropy Materials HEA

MP-ID: mp-3292597 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr10In3Bi3As2

MP-ID

mp-3292597

Elements

Sites

Density

8.4948

g/cm³

Volume

397.50

Å³

Cell a

8.7439

Cell b

8.7439

Cell c

6.0033

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
11.69	7.5725	1.5	(1,0,-1,0)
11.69	7.5725	1.5	(0,1,-1,0)
11.69	7.5725	1.5	(1,-1,0,0)
14.76	6.0033	17.8	(0,0,0,1)
18.86	4.7043	1.8	(1,0,-1,1)
20.31	4.3720	6.3	(1,1,-2,0)
20.31	4.3720	6.3	(2,-1,-1,0)
20.31	4.3720	6.3	(1,-2,1,0)
23.50	3.7862	8.9	(2,0,-2,0)
23.50	3.7862	8.9	(0,2,-2,0)
23.50	3.7862	8.9	(2,-2,0,0)
25.20	3.5341	19.4	(1,1,-2,1)
25.20	3.5341	19.4	(2,-1,-1,1)
25.20	3.5341	19.4	(1,-2,1,1)
27.86	3.2025	4.5	(2,0,-2,1)
27.86	3.2025	4.5	(0,2,-2,1)
27.86	3.2025	4.5	(2,-2,0,1)
29.76	3.0017	62.2	(0,0,0,2)
31.25	2.8621	4.6	(2,1,-3,0)
31.25	2.8621	4.7	(1,2,-3,0)
31.25	2.8621	4.7	(3,-1,-2,0)
31.25	2.8621	4.6	(3,-2,-1,0)
31.25	2.8621	4.6	(1,-3,2,0)
31.25	2.8621	4.7	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.70086

eV/atom

Energy/atom

-28.48728

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4873

eV/atom

Volume/atom

22.08

Å³

c/a Ratio

0.6866

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

1.5860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3354

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.974

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292597

Reference Citation

The crystal structure and related material properties of Zr10In3Bi3As2 were obtained from the Materials Project database (MP-ID: mp-3292597, 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_Zr10In3Bi3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74392425
_cell_length_b   8.74391734
_cell_length_c   6.00331874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99991728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10In3Bi3As2
_chemical_formula_sum   'Zr10 In3 Bi3 As2'
_cell_volume   397.49788897
_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  0.73733264  0.00000261  0.25000000  1.0
  Zr  Zr1  1  0.99999870  0.73733113  0.25000000  1.0
  Zr  Zr2  1  0.26266952  0.26267079  0.25000000  1.0
  Zr  Zr3  1  0.25286583  0.99999092  0.75000000  1.0
  Zr  Zr4  1  0.00001029  0.25287821  0.75000000  1.0
  Zr  Zr5  1  0.74712546  0.74713546  0.75000000  1.0
  Zr  Zr6  1  0.33333094  0.66666324  0.49380818  1.0
  Zr  Zr7  1  0.66666772  0.33333112  0.49380509  1.0
  Zr  Zr8  1  0.66666772  0.33333112  0.00619491  1.0
  Zr  Zr9  1  0.33333094  0.66666324  0.00619182  1.0
  In  In10  1  0.39120683  0.00001152  0.25000000  1.0
  In  In11  1  0.99998378  0.39119640  0.25000000  1.0
  In  In12  1  0.60880925  0.60879135  0.25000000  1.0
  Bi  Bi13  1  0.59850103  0.99998051  0.75000000  1.0
  Bi  Bi14  1  0.00001490  0.59851961  0.75000000  1.0
  Bi  Bi15  1  0.40148248  0.40149577  0.75000000  1.0
  As  As16  1  0.00000098  0.00000350  0.49494381  1.0
  As  As17  1  0.00000098  0.00000350  0.00505619  1.0

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