Zr10BeGa2Sb5

High-Entropy Materials HEA

MP-ID: mp-3295908 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr10BeGa2Sb5

MP-ID

mp-3295908

Elements

Sites

Density

7.5093

g/cm³

Volume

369.18

Å³

Cell a

8.5746

Cell b

8.5746

Cell c

5.8060

α Angle

89.95

β Angle

89.95

γ Angle

120.14

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
11.91	7.4310	5.7	(1,-1,0,0)
11.93	7.4156	2.7	(1,0,-1,0)
19.40	4.5751	1.6	(1,-1,0,1)
19.40	4.5748	2.7	(1,0,-1,1)
20.76	4.2785	1.6	(1,1,-2,0)
24.00	3.7078	1.2	(2,0,-2,0)
25.84	3.4475	7.1	(2,-1,-1,-1)
25.85	3.4471	3.0	(1,1,-2,1)
28.52	3.1295	1.4	(2,-2,0,1)
28.58	3.1228	3.1	(2,0,-2,-1)
30.80	2.9030	34.5	(0,0,0,2)
31.87	2.8078	6.3	(3,-2,-1,0)
31.90	2.8053	8.7	(3,-1,-2,0)
31.95	2.8012	12.3	(2,1,-3,0)
33.12	2.7046	2.9	(1,0,-1,2)
33.16	2.7019	1.4	(1,0,-1,-2)
33.16	2.7019	1.4	(0,1,-1,-2)
35.51	2.5283	45.1	(3,-2,-1,1)
35.52	2.5272	28.3	(3,-2,-1,-1)
35.52	2.5270	33.4	(3,-1,-2,1)
35.56	2.5248	19.6	(3,-1,-2,-1)
35.56	2.5246	19.6	(2,1,-3,1)
35.61	2.5212	33.2	(2,1,-3,-1)
36.27	2.4770	46.1	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.80895

eV/atom

Energy/atom

-22.10078

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1008

eV/atom

Volume/atom

20.51

Å³

c/a Ratio

0.6771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

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

0.5940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3189

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295908

Reference Citation

The crystal structure and related material properties of Zr10BeGa2Sb5 were obtained from the Materials Project database (MP-ID: mp-3295908, 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_Zr10BeGa2Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57463560
_cell_length_b   8.57463508
_cell_length_c   5.80595617
_cell_angle_alpha   89.95072736
_cell_angle_beta   89.95073185
_cell_angle_gamma   120.13674860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10BeGa2Sb5
_chemical_formula_sum   'Zr10 Be1 Ga2 Sb5'
_cell_volume   369.17727833
_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  0.26916213  0.26916213  0.74062956  1.0
  Zr  Zr1  1  0.74417760  0.74417760  0.26311862  1.0
  Zr  Zr2  1  0.73247115  0.98989167  0.73958620  1.0
  Zr  Zr3  1  0.00114010  0.25750697  0.26012313  1.0
  Zr  Zr4  1  0.33576893  0.66580537  0.50241040  1.0
  Zr  Zr5  1  0.66580537  0.33576893  0.50241040  1.0
  Zr  Zr6  1  0.98989167  0.73247115  0.73958620  1.0
  Zr  Zr7  1  0.33641938  0.66620474  0.99664756  1.0
  Zr  Zr8  1  0.25750697  0.00114010  0.26012313  1.0
  Zr  Zr9  1  0.66620474  0.33641938  0.99664756  1.0
  Be  Be10  1  0.00031947  0.00031947  0.51441343  1.0
  Ga  Ga11  1  0.61173990  0.61173990  0.74984609  1.0
  Ga  Ga12  1  0.00027407  0.00027407  0.98936690  1.0
  Sb  Sb13  1  0.38482132  0.99843550  0.75152903  1.0
  Sb  Sb14  1  0.60976700  0.00036197  0.24742789  1.0
  Sb  Sb15  1  0.39573173  0.39573173  0.24717497  1.0
  Sb  Sb16  1  0.99843550  0.38482132  0.75152903  1.0
  Sb  Sb17  1  0.00036197  0.60976700  0.24742789  1.0

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