Zr10Ga2(BiPb)3

高熵材料 HEA

MP-ID: mp-3295961 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr10Ga2(BiPb)3

MP-ID

mp-3295961

Elements

Sites

Density

9.5431

g/cm³

Volume

400.25

Å³

Cell a

8.8202

Cell b

8.8202

Cell c

5.9408

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
11.58	7.6385	4.3	(1,0,-1,0)
20.14	4.4101	7.5	(2,-1,-1,0)
23.29	3.8193	10.3	(2,0,-2,0)
25.15	3.5411	27.9	(1,1,-2,1)
25.15	3.5411	14.0	(2,-1,-1,1)
30.08	2.9704	27.1	(0,0,0,2)
30.97	2.8871	5.4	(3,-1,-2,0)
34.54	2.5967	98.3	(3,-1,-2,1)
35.25	2.5462	28.3	(0,3,-3,0)
35.25	2.5462	56.6	(3,0,-3,0)
36.47	2.4637	100.0	(2,-1,-1,2)
38.39	2.3447	9.4	(2,0,-2,2)
42.68	2.1185	4.5	(4,-1,-3,0)
43.72	2.0703	1.9	(3,-1,-2,2)
43.79	2.0672	11.2	(4,-2,-2,1)
45.45	1.9955	44.4	(4,-1,-3,1)
47.00	1.9332	9.7	(3,0,-3,2)
50.52	1.8065	7.3	(2,-1,-1,3)
51.62	1.7705	19.4	(4,-2,-2,2)
52.20	1.7524	4.0	(5,-2,-3,0)
53.10	1.7248	2.9	(4,-1,-3,2)
54.60	1.6808	7.9	(5,-2,-3,1)
55.10	1.6669	1.6	(5,-1,-4,0)
56.34	1.6330	24.2	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.56603

eV/atom

Energy/atom

-33.60746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6075

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

0.6736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0357

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

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

0.9009

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.472%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3992

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295961

Reference Citation

The crystal structure and related material properties of Zr10Ga2(BiPb)3 were obtained from the Materials Project database (MP-ID: mp-3295961, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr10Ga2(BiPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82018652
_cell_length_b   8.82018683
_cell_length_c   5.94080529
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Ga2(BiPb)3
_chemical_formula_sum   'Zr10 Ga2 Bi3 Pb3'
_cell_volume   400.25015491
_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  0.66666700  0.33333300  0.00314962  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.00314962  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.49685038  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.49685038  1.0
  Zr  Zr4  1  0.74280674  0.74280674  0.75000000  1.0
  Zr  Zr5  1  0.25719326  0.00000000  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.25719326  0.75000000  1.0
  Zr  Zr7  1  0.26702857  0.26702857  0.25000000  1.0
  Zr  Zr8  1  0.73297143  0.00000000  0.25000000  1.0
  Zr  Zr9  1  1.00000000  0.73297143  0.25000000  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.01097216  1.0
  Ga  Ga11  1  0.00000000  0.00000000  0.48902784  1.0
  Bi  Bi12  1  0.39336403  0.39336403  0.75000000  1.0
  Bi  Bi13  1  0.60663597  0.00000000  0.75000000  1.0
  Bi  Bi14  1  0.00000000  0.60663597  0.75000000  1.0
  Pb  Pb15  1  0.61400392  0.61400392  0.25000000  1.0
  Pb  Pb16  1  0.38599608  0.00000000  0.25000000  1.0
  Pb  Pb17  1  1.00000000  0.38599608  0.25000000  1.0

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