ThPb

Traditional Materials TRA

MP-ID: mp-672388 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

ThPb

MP-ID

mp-672388

Elements

Sites

Density

11.7834

g/cm³

Volume

123.80

Å³

Cell a

6.4982

Cell b

6.4982

Cell c

6.4982

α Angle

137.50

β Angle

137.50

γ Angle

61.67

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 12)

2θ	d (Å)	I	hkl
31.28	2.8599	100.0	(1,1,0)
32.08	2.7899	23.4	(2,2,-2)
38.21	2.3551	29.6	(1,-1,1)
50.73	1.7996	26.7	(3,1,-1)
55.15	1.6653	10.5	(0,0,2)
56.68	1.6239	19.3	(3,3,-2)
64.78	1.4391	26.1	(2,0,1)
65.25	1.4300	12.8	(2,2,0)
67.10	1.3949	2.9	(4,4,-4)
79.93	1.2002	7.4	(5,3,-3)
81.79	1.1776	3.5	(2,-2,2)
83.07	1.1626	13.6	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.37700

eV/atom

Energy/atom

-65.25720

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-5.8065

eV/atom

Volume/atom

30.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

64.039

GPa

G_VRH

-3.584

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-17.868

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-8.697

Lame λ

66.428

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Binary Alloy

Matrix Element

Th · 0.500

Related Tasks

Related computation task IDs (5)

aaaddqmb aaadmnoq aaaeuhxr aaafalfz aaafsamb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672388

Reference Citation

The crystal structure and related material properties of ThPb were obtained from the Materials Project database (MP-ID: mp-672388, 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_ThPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49824192
_cell_length_b   6.49824192
_cell_length_c   6.49824192
_cell_angle_alpha   137.50134437
_cell_angle_beta   137.50134437
_cell_angle_gamma   61.66757751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPb
_chemical_formula_sum   'Th2 Pb2'
_cell_volume   123.79669942
_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  0.50000000  0.50000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.75000000  0.50000000  1.0
  Pb  Pb2  1  0.75000000  0.25000000  0.50000000  1.0
  Pb  Pb3  1  0.00000000  0.00000000  0.00000000  1.0

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