Zr10In5Ga2Pb

高熵材料 HEA

MP-ID: mp-3294169 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10In5Ga2Pb

MP-ID

mp-3294169

Elements

Sites

Density

7.7473

g/cm³

Volume

392.88

Å³

Cell a

8.7568

Cell b

8.7568

Cell c

5.9082

α Angle

90.00

β Angle

90.00

γ Angle

119.87

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
11.65	7.5938	3.6	(1,0,-1,0)
11.68	7.5784	1.8	(1,-1,0,0)
15.00	5.9082	1.0	(0,0,0,1)
19.03	4.6631	2.9	(1,0,-1,1)
19.05	4.6595	1.5	(1,-1,0,1)
20.28	4.3784	1.5	(2,-1,-1,0)
23.48	3.7892	1.7	(2,-2,0,0)
25.29	3.5223	5.2	(1,1,-2,1)
25.32	3.5177	8.8	(2,-1,-1,1)
27.93	3.1942	1.3	(2,0,-2,1)
30.26	2.9541	23.1	(0,0,0,2)
31.14	2.8719	2.1	(2,1,-3,0)
31.19	2.8677	1.5	(1,-3,2,0)
31.19	2.8677	1.5	(3,-1,-2,0)
31.22	2.8652	2.6	(2,-3,1,0)
31.22	2.8652	2.6	(3,-2,-1,0)
32.53	2.7524	1.6	(1,-1,0,2)
34.73	2.5829	44.6	(2,1,-3,1)
34.77	2.5799	45.7	(3,-1,-2,1)
34.80	2.5780	29.0	(3,-2,-1,1)
35.46	2.5313	76.6	(3,0,-3,0)
35.54	2.5261	40.8	(3,-3,0,0)
36.67	2.4504	43.3	(1,1,-2,2)
36.70	2.4488	100.0	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.49221

eV/atom

Energy/atom

-23.80119

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8012

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

0.6747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7866

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002000

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.9909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.110%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2876

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294169

Reference Citation

The crystal structure and related material properties of Zr10In5Ga2Pb were obtained from the Materials Project database (MP-ID: mp-3294169, 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_Zr10In5Ga2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75674801
_cell_length_b   8.75674929
_cell_length_c   5.90816434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.86565654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10In5Ga2Pb
_chemical_formula_sum   'Zr10 In5 Ga2 Pb1'
_cell_volume   392.87581501
_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  0.99986489  0.26317199  0.25000000  1.0
  Zr  Zr1  1  0.74008673  0.00106203  0.75000000  1.0
  Zr  Zr2  1  0.73864286  0.73864286  0.25000000  1.0
  Zr  Zr3  1  0.66690825  0.33173214  0.49840086  1.0
  Zr  Zr4  1  0.00106203  0.74008673  0.75000000  1.0
  Zr  Zr5  1  0.26037899  0.26037899  0.75000000  1.0
  Zr  Zr6  1  0.33173214  0.66690825  0.00159914  1.0
  Zr  Zr7  1  0.66690825  0.33173214  0.00159914  1.0
  Zr  Zr8  1  0.33173214  0.66690825  0.49840086  1.0
  Zr  Zr9  1  0.26317199  0.99986489  0.25000000  1.0
  In  In10  1  0.61415753  0.99925794  0.25000000  1.0
  In  In11  1  0.38656985  0.99981208  0.75000000  1.0
  In  In12  1  0.38425001  0.38425001  0.25000000  1.0
  In  In13  1  0.99925794  0.61415753  0.25000000  1.0
  In  In14  1  0.99981208  0.38656985  0.75000000  1.0
  Ga  Ga15  1  0.00151700  0.00151700  0.00274932  1.0
  Ga  Ga16  1  0.00151700  0.00151700  0.49725068  1.0
  Pb  Pb17  1  0.61242732  0.61242732  0.75000000  1.0

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