Zr10Cd2Bi5Pb

高熵材料 HEA

MP-ID: mp-3294123 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10Cd2Bi5Pb

MP-ID

mp-3294123

Elements

Sites

Density

9.6314

g/cm³

Volume

411.91

Å³

Cell a

8.9161

Cell b

8.8978

Cell c

5.9913

α Angle

90.00

β Angle

90.00

γ Angle

119.93

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
19.92	4.4581	4.3	(2,-1,0)
19.92	4.4581	4.3	(1,1,0)
19.96	4.4489	4.6	(1,-2,0)
23.02	3.8634	9.1	(2,0,0)
23.07	3.8555	9.3	(2,-2,0)
23.07	3.8555	9.3	(0,2,0)
24.90	3.5766	35.7	(2,-1,1)
24.90	3.5766	35.7	(1,1,1)
24.93	3.5718	34.9	(1,-2,1)
29.83	2.9956	58.0	(0,0,2)
32.04	2.7931	1.0	(1,0,2)
34.16	2.6246	30.5	(3,-1,1)
34.16	2.6246	30.5	(2,1,1)
34.19	2.6227	30.3	(3,-2,1)
34.19	2.6227	30.3	(1,2,1)
34.23	2.6196	29.9	(2,-3,1)
34.23	2.6196	29.9	(1,-3,1)
34.83	2.5756	99.6	(3,0,0)
34.91	2.5703	99.7	(3,-3,0)
34.91	2.5703	99.7	(0,3,0)
36.12	2.4864	99.1	(2,-1,2)
36.12	2.4864	99.1	(1,1,2)
36.15	2.4848	100.0	(1,-2,2)
38.01	2.3674	3.3	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.41810

eV/atom

Energy/atom

-34.66835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6683

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

0.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3460

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.168

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294123

Reference Citation

The crystal structure and related material properties of Zr10Cd2Bi5Pb were obtained from the Materials Project database (MP-ID: mp-3294123, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr10Cd2Bi5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91612862
_cell_length_b   8.89781113
_cell_length_c   5.99124986
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93214777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Cd2Bi5Pb
_chemical_formula_sum   'Zr10 Cd2 Bi5 Pb1'
_cell_volume   411.91167614
_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  0.66769236  0.33381018  0.00076007  1.0
  Zr  Zr1  1  0.33230131  0.66611279  0.00076090  1.0
  Zr  Zr2  1  0.33230131  0.66611279  0.49923910  1.0
  Zr  Zr3  1  0.66769236  0.33381018  0.49923993  1.0
  Zr  Zr4  1  0.72056553  0.72135772  0.75000000  1.0
  Zr  Zr5  1  0.27942610  0.00077421  0.75000000  1.0
  Zr  Zr6  1  0.00001120  0.27919760  0.75000000  1.0
  Zr  Zr7  1  0.27944152  0.27964615  0.25000000  1.0
  Zr  Zr8  1  0.72054525  0.00018045  0.25000000  1.0
  Zr  Zr9  1  0.00001103  0.71967786  0.25000000  1.0
  Cd  Cd10  1  0.00000127  0.00040402  0.00076719  1.0
  Cd  Cd11  1  0.00000127  0.00040402  0.49923281  1.0
  Bi  Bi12  1  0.38101649  0.38136423  0.75000000  1.0
  Bi  Bi13  1  0.61897184  0.00033870  0.75000000  1.0
  Bi  Bi14  1  0.00000035  0.61882975  0.75000000  1.0
  Bi  Bi15  1  0.61895901  0.61908808  0.25000000  1.0
  Bi  Bi16  1  0.38103520  0.00012849  0.25000000  1.0
  Pb  Pb17  1  0.00002660  0.37876176  0.25000000  1.0

Get direct link