Ca5Pb3

Traditional Materials TRA

MP-ID: mp-1182146 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ca5Pb3

MP-ID

mp-1182146

Elements

Sites

Density

5.1221

g/cm³

Volume

532.96

Å³

Cell a

9.4251

Cell b

9.4251

Cell c

6.9277

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
10.84	8.1624	24.4	(1,0,-1,0)
18.83	4.7126	22.7	(2,-1,-1,0)
18.83	4.7126	11.3	(1,1,-2,0)
21.78	4.0812	3.7	(2,-2,0,0)
21.78	4.0812	7.5	(2,0,-2,0)
22.82	3.8965	100.0	(2,-1,-1,1)
25.72	3.4639	38.7	(0,0,0,2)
28.94	3.0851	2.9	(3,-1,-2,0)
31.75	2.8183	59.3	(3,-1,-2,1)
32.07	2.7910	54.7	(2,-1,-1,2)
32.92	2.7208	52.1	(3,0,-3,0)
33.95	2.6409	17.7	(2,0,-2,2)
39.82	2.2639	9.3	(4,-1,-3,0)
40.43	2.2308	16.5	(4,-2,-2,1)
41.99	2.1519	13.9	(4,-3,-1,1)
41.99	2.1519	27.8	(4,-1,-3,1)
42.24	2.1397	27.5	(3,0,-3,2)
43.65	2.0737	19.9	(2,-1,-1,3)
46.62	1.9483	5.6	(4,-2,-2,2)
46.62	1.9483	2.8	(2,2,-4,2)
48.01	1.8950	4.7	(4,-1,-3,2)
48.62	1.8726	5.5	(5,-2,-3,0)
49.29	1.8487	17.3	(3,-1,-2,3)
50.49	1.8077	2.3	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.52152

eV/atom

Energy/atom

-3.16726

eV/atom

Energy above Hull

0.0219

eV/atom

Uncorrected Energy

-26.1739

eV/atom

Volume/atom

33.31

Å³

c/a Ratio

0.7350

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0036

μB

Mag. Ordering

Unknown

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

Ca · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.665

Family

Binary Alloy

Matrix Element

Ca · 0.625

Related Tasks

Related computation task IDs (4)

aaadnkpd aaadtjpz aaaelvzm aaaerqzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1182146

Reference Citation

The crystal structure and related material properties of Ca5Pb3 were obtained from the Materials Project database (MP-ID: mp-1182146, 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_Ca5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42514228
_cell_length_b   9.42514228
_cell_length_c   6.92773576
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Pb3
_chemical_formula_sum   'Ca10 Pb6'
_cell_volume   532.96384108
_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  0.66666700  0.33333300  0.50000000  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.50000000  1.0
  Ca  Ca2  1  0.33333300  0.66666700  -0.00000000  1.0
  Ca  Ca3  1  0.66666700  0.33333300  -0.00000000  1.0
  Ca  Ca4  1  0.72784216  0.72784216  0.25000000  1.0
  Ca  Ca5  1  0.27215684  -0.00000000  0.25000000  1.0
  Ca  Ca6  1  -0.00000000  0.27215684  0.25000000  1.0
  Ca  Ca7  1  0.27215784  0.27215784  0.75000000  1.0
  Ca  Ca8  1  0.72784316  0.00000000  0.75000000  1.0
  Ca  Ca9  1  0.00000000  0.72784316  0.75000000  1.0
  Pb  Pb10  1  0.38455839  0.38455839  0.25000000  1.0
  Pb  Pb11  1  0.61544161  -0.00000000  0.25000000  1.0
  Pb  Pb12  1  -0.00000000  0.61544161  0.25000000  1.0
  Pb  Pb13  1  0.61544161  0.61544161  0.75000000  1.0
  Pb  Pb14  1  0.38455839  0.00000000  0.75000000  1.0
  Pb  Pb15  1  0.00000000  0.38455839  0.75000000  1.0

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