Th5Pb4

传统材料 TRA

MP-ID: mp-1106365 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5Pb4

MP-ID

mp-1106365

Elements

Sites

Density

11.8950

g/cm³

Volume

555.32

Å³

Cell a

6.6207

Cell b

9.8414

Cell c

9.8414

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

Yes

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
26.93	3.3104	21.4	(2,0,-2,0)
27.69	3.2214	1.2	(0,3,-3,-2)
27.69	3.2214	1.2	(0,2,-2,-3)
27.69	3.2213	1.2	(0,3,-3,-1)
27.69	3.2213	1.2	(0,1,-1,-3)
27.69	3.2213	1.2	(0,2,-2,1)
27.69	3.2213	1.2	(0,1,-1,2)
30.87	2.8967	22.5	(1,3,-4,-2)
30.87	2.8967	22.5	(1,2,-3,-3)
30.87	2.8967	22.5	(1,3,-4,-1)
30.87	2.8967	22.5	(1,-1,0,3)
30.87	2.8967	22.5	(1,2,-3,1)
30.87	2.8967	22.5	(1,1,-2,2)
31.49	2.8410	90.7	(0,3,-3,-3)
31.49	2.8410	90.7	(0,3,-3,0)
31.49	2.8409	90.7	(0,0,0,3)
32.60	2.7467	100.0	(2,2,-4,-1)
32.60	2.7467	100.0	(2,1,-3,-2)
32.60	2.7467	100.0	(2,1,-3,1)
36.52	2.4604	1.2	(0,4,-4,-2)
36.52	2.4603	1.2	(0,2,-2,-4)
36.52	2.4603	1.2	(0,2,-2,2)
40.52	2.2262	7.5	(1,4,-5,-3)
40.52	2.2262	7.5	(1,-3,2,4)

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Energy Properties

Formation Energy/atom

-0.50083

eV/atom

Energy/atom

-66.33603

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-66.3360

eV/atom

Volume/atom

30.85

Å³

c/a Ratio

1.4864

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Th · 0.556

Element Family

N/A

Solute Fraction

0.444

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.646

Family

Binary Alloy

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (4)

aaadnrdn aaadrhlu aaaeljcd aaaeskbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106365

Reference Citation

The crystal structure and related material properties of Th5Pb4 were obtained from the Materials Project database (MP-ID: mp-1106365, 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_Th5Pb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62073569
_cell_length_b   9.84138664
_cell_length_c   9.84136347
_cell_angle_alpha   120.00058666
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Pb4
_chemical_formula_sum   'Th10 Pb8'
_cell_volume   555.32328139
_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  0.33333303  0.66666505  1.0
  Th  Th1  1  0.50000000  0.66666797  0.33333495  1.0
  Th  Th2  1  0.00000000  0.66666697  0.33333495  1.0
  Th  Th3  1  0.00000000  0.33333203  0.66666505  1.0
  Th  Th4  1  0.74999900  0.28085889  0.00000000  1.0
  Th  Th5  1  0.75000000  0.71914047  0.71913993  1.0
  Th  Th6  1  0.75000000  0.00000154  0.28086007  1.0
  Th  Th7  1  0.24999900  0.71914111  -0.00000000  1.0
  Th  Th8  1  0.25000000  0.28085953  0.28086007  1.0
  Th  Th9  1  0.25000000  0.99999846  0.71913993  1.0
  Pb  Pb10  1  0.50000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  -0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.74999900  0.61965614  -0.00000000  1.0
  Pb  Pb13  1  0.75000100  0.38034581  0.38034243  1.0
  Pb  Pb14  1  0.75000100  0.00000339  0.61965757  1.0
  Pb  Pb15  1  0.24999900  0.38034386  0.00000000  1.0
  Pb  Pb16  1  0.25000100  0.61965419  0.61965757  1.0
  Pb  Pb17  1  0.25000100  -0.00000339  0.38034243  1.0

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