Ca5Bi2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203295 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ca5Bi2Pb

MP-ID

mp-3203295

Elements

Sites

Density

5.1348

g/cm³

Volume

533.95

Å³

Cell a

9.3170

Cell b

9.3170

Cell c

7.1017

α Angle

90.00

β Angle

90.00

γ Angle

119.99

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
10.96	8.0699	16.0	(1,0,-1,0)
10.97	8.0682	7.9	(1,-1,0,0)
19.05	4.6595	16.3	(1,1,-2,0)
19.05	4.6585	31.7	(2,-1,-1,0)
22.03	4.0349	4.8	(2,0,-2,0)
22.03	4.0341	2.3	(2,-2,0,0)
22.83	3.8958	48.1	(1,1,-2,1)
22.83	3.8952	100.0	(2,-1,-1,1)
25.08	3.5509	55.1	(0,0,0,2)
29.29	3.0496	1.1	(3,-2,-1,0)
31.68	2.8242	26.5	(1,1,-2,2)
31.68	2.8240	52.1	(2,-1,-1,2)
31.93	2.8027	21.1	(2,1,-3,1)
31.94	2.8024	19.6	(3,-1,-2,1)
31.94	2.8021	19.5	(3,-2,-1,1)
33.31	2.6900	27.3	(3,0,-3,0)
33.31	2.6900	27.3	(0,3,-3,0)
33.32	2.6894	28.4	(3,-3,0,0)
33.62	2.6656	10.8	(2,0,-2,2)
33.62	2.6654	4.7	(2,-2,0,2)
38.65	2.3297	1.1	(2,2,-4,0)
38.66	2.3292	2.7	(4,-2,-2,0)
40.29	2.2383	3.3	(3,1,-4,0)
40.30	2.2380	3.0	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.91121

eV/atom

Energy/atom

-26.97136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9714

eV/atom

Volume/atom

33.37

Å³

c/a Ratio

0.7622

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.625

Element Family

Alkali-AlkEarth

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.1652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.695%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5511

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.625

Related Tasks

Related computation task IDs (1)

aaahagpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203295

Reference Citation

The crystal structure and related material properties of Ca5Bi2Pb were obtained from the Materials Project database (MP-ID: mp-3203295, 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_Ca5Bi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31695896
_cell_length_b   9.31695882
_cell_length_c   7.10172760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98612362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Bi2Pb
_chemical_formula_sum   'Ca10 Bi4 Pb2'
_cell_volume   533.95383374
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.66744754  0.32978410  0.50600091  1.0
  Ca  Ca1  1  0.32978410  0.66744754  0.50600091  1.0
  Ca  Ca2  1  0.32978410  0.66744754  0.99399909  1.0
  Ca  Ca3  1  0.66744754  0.32978410  0.99399909  1.0
  Ca  Ca4  1  0.72153333  0.72153333  0.25000000  1.0
  Ca  Ca5  1  0.27629652  0.00078813  0.25000000  1.0
  Ca  Ca6  1  0.00078813  0.27629652  0.25000000  1.0
  Ca  Ca7  1  0.27246483  0.27246483  0.75000000  1.0
  Ca  Ca8  1  0.72536803  0.00508328  0.75000000  1.0
  Ca  Ca9  1  0.00508328  0.72536803  0.75000000  1.0
  Bi  Bi10  1  0.37759268  0.37759268  0.25000000  1.0
  Bi  Bi11  1  0.62464275  0.99721588  0.25000000  1.0
  Bi  Bi12  1  0.99721588  0.62464275  0.25000000  1.0
  Bi  Bi13  1  0.62818104  0.62818104  0.75000000  1.0
  Pb  Pb14  1  0.37502238  0.00134786  0.75000000  1.0
  Pb  Pb15  1  0.00134786  0.37502238  0.75000000  1.0

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