Zr10In5Ga2Sb

High-Entropy Materials HEA

MP-ID: mp-3295933 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10In5Ga2Sb

MP-ID

mp-3295933

Elements

Sites

Density

7.4428

g/cm³

Volume

389.89

Å³

Cell a

8.7479

Cell b

8.7260

Cell c

5.9027

α Angle

90.00

β Angle

90.00

γ Angle

120.08

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
25.34	3.5143	2.4	(2,-1,1)
25.39	3.5086	4.1	(1,1,1)
30.28	2.9514	21.1	(0,0,2)
31.24	2.8631	3.4	(3,-1,0)
31.30	2.8580	2.9	(2,1,0)
31.33	2.8549	3.0	(1,2,0)
34.83	2.5760	37.6	(3,-1,1)
34.88	2.5723	39.3	(2,1,1)
34.91	2.5701	39.7	(1,2,1)
35.58	2.5232	82.5	(3,0,0)
35.67	2.5169	39.1	(0,3,0)
36.74	2.4465	50.1	(2,-1,2)
36.77	2.4446	100.0	(1,1,2)
38.69	2.3274	1.9	(2,0,2)
38.73	2.3252	1.1	(0,2,2)
44.07	2.0550	1.0	(3,-1,2)
44.14	2.0520	1.1	(1,2,2)
44.16	2.0507	1.6	(4,-2,1)
44.27	2.0462	2.3	(2,2,1)
44.27	2.0462	2.3	(2,-4,1)
45.85	1.9791	11.1	(4,-1,1)
45.91	1.9767	10.2	(3,1,1)
45.98	1.9740	10.5	(1,3,1)
47.40	1.9178	2.9	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.56269

eV/atom

Energy/atom

-22.17285

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1728

eV/atom

Volume/atom

21.66

Å³

c/a Ratio

0.6748

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.8656

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2510

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.466

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295933

Reference Citation

The crystal structure and related material properties of Zr10In5Ga2Sb were obtained from the Materials Project database (MP-ID: mp-3295933, 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_Zr10In5Ga2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74789632
_cell_length_b   8.72600312
_cell_length_c   5.90270292
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08302680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10In5Ga2Sb
_chemical_formula_sum   'Zr10 In5 Ga2 Sb1'
_cell_volume   389.88506120
_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  0.99374217  0.25748235  0.25000000  1.0
  Zr  Zr1  1  0.73708682  1.00000000  0.75000000  1.0
  Zr  Zr2  1  0.73625982  0.74251765  0.25000000  1.0
  Zr  Zr3  1  0.66612786  0.33163316  0.50075981  1.0
  Zr  Zr4  1  0.00135289  0.73588581  0.75000000  1.0
  Zr  Zr5  1  0.26546709  0.26411419  0.75000000  1.0
  Zr  Zr6  1  0.33449369  0.66836684  0.99924019  1.0
  Zr  Zr7  1  0.66612786  0.33163316  0.99924019  1.0
  Zr  Zr8  1  0.33449369  0.66836684  0.50075981  1.0
  Zr  Zr9  1  0.26568885  0.00000000  0.25000000  1.0
  In  In10  1  0.38442103  1.00000000  0.75000000  1.0
  In  In11  1  0.38432069  0.38707775  0.25000000  1.0
  In  In12  1  0.99724293  0.61292225  0.25000000  1.0
  In  In13  1  0.00146053  0.38691180  0.75000000  1.0
  In  In14  1  0.61454773  0.61308820  0.75000000  1.0
  Ga  Ga15  1  0.00358013  0.00000000  0.99762503  1.0
  Ga  Ga16  1  0.00358013  0.00000000  0.50237497  1.0
  Sb  Sb17  1  0.61000211  0.00000000  0.25000000  1.0

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