Th5Pb3

Traditional Materials TRA

MP-ID: mp-1106281 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5Pb3

MP-ID

mp-1106281

Elements

Sites

Density

11.4198

g/cm³

Volume

518.18

Å³

Cell a

6.5787

Cell b

9.5366

Cell c

9.5370

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
10.71	8.2594	4.7	(0,0,0,1)
10.71	8.2591	9.5	(0,1,-1,-1)
21.52	4.1297	2.5	(0,0,0,2)
21.52	4.1295	2.5	(0,2,-2,-2)
21.52	4.1295	2.5	(0,2,-2,0)
27.11	3.2893	31.8	(2,0,-2,0)
28.59	3.1217	16.6	(0,1,-1,-3)
28.60	3.1217	8.3	(0,2,-2,-3)
28.60	3.1217	8.3	(0,2,-2,1)
28.60	3.1216	16.6	(0,3,-3,-2)
29.22	3.0559	8.3	(2,0,-2,1)
29.22	3.0559	16.6	(2,1,-3,-1)
31.73	2.8203	28.6	(1,1,-2,-3)
31.73	2.8203	28.6	(1,1,-2,2)
31.73	2.8203	28.6	(1,2,-3,-3)
31.73	2.8203	28.6	(1,2,-3,1)
31.73	2.8202	57.2	(1,3,-4,-2)
32.52	2.7531	35.0	(0,0,0,3)
32.52	2.7530	70.1	(0,3,-3,-3)
33.08	2.7076	100.0	(2,1,-3,-2)
33.08	2.7076	50.0	(2,2,-4,-1)
34.87	2.5729	3.5	(2,0,-2,2)
34.87	2.5729	7.0	(2,2,-4,-2)
39.33	2.2906	2.0	(0,4,-4,-3)

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Energy Properties

Formation Energy/atom

-0.37739

eV/atom

Energy/atom

-67.40635

eV/atom

Energy above Hull

0.0452

eV/atom

Uncorrected Energy

-6.2810

eV/atom

Volume/atom

32.39

Å³

c/a Ratio

1.4497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

μB

Mag. Ordering

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

Th · 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

0.649

Family

Binary Alloy

Matrix Element

Th · 0.625

Related Tasks

Related computation task IDs (1)

aaaecvka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106281

Reference Citation

The crystal structure and related material properties of Th5Pb3 were obtained from the Materials Project database (MP-ID: mp-1106281, 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_Th5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57866700
_cell_length_b   9.53661128
_cell_length_c   9.53697838
_cell_angle_alpha   119.99873623
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Pb3
_chemical_formula_sum   'Th10 Pb6'
_cell_volume   518.17796902
_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
  Th  Th0  1  0.49999900  0.33335600  0.66673600  1.0
  Th  Th1  1  0.49999900  0.66662000  0.33326400  1.0
  Th  Th2  1  0.99999900  0.66664400  0.33326400  1.0
  Th  Th3  1  0.99999900  0.33338000  0.66673600  1.0
  Th  Th4  1  0.74999600  0.25241500  0.00000000  1.0
  Th  Th5  1  0.75000300  0.74762600  0.74765900  1.0
  Th  Th6  1  0.75000300  0.99996800  0.25234100  1.0
  Th  Th7  1  0.24999600  0.74758500  0.00000000  1.0
  Th  Th8  1  0.25000300  0.25237400  0.25234100  1.0
  Th  Th9  1  0.25000300  0.00003200  0.74765900  1.0
  Pb  Pb10  1  0.74999500  0.61216900  0.00000000  1.0
  Pb  Pb11  1  0.75000300  0.38782800  0.38783500  1.0
  Pb  Pb12  1  0.75000300  0.99999200  0.61216500  1.0
  Pb  Pb13  1  0.24999500  0.38783100  0.00000000  1.0
  Pb  Pb14  1  0.25000300  0.61217200  0.61216500  1.0
  Pb  Pb15  1  0.25000300  0.00000800  0.38783500  1.0

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