Th5Bi3

传统材料 TRA

MP-ID: mp-1106314 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5Bi3

MP-ID

mp-1106314

Elements

Sites

Density

11.4744

g/cm³

Volume

517.26

Å³

Cell a

6.5611

Cell b

9.5449

Cell c

9.5393

α Angle

120.02

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
10.70	8.2645	14.4	(0,1,-1,-1)
10.71	8.2596	7.1	(0,0,0,1)
18.60	4.7696	1.3	(0,1,-1,-2)
21.50	4.1323	6.4	(0,2,-2,-2)
21.52	4.1298	3.2	(0,0,0,2)
27.18	3.2805	45.9	(2,0,-2,0)
28.57	3.1242	24.0	(0,3,-3,-2)
28.58	3.1229	24.0	(0,2,-2,-3)
28.59	3.1221	24.1	(0,1,-1,-3)
29.29	3.0491	23.2	(2,1,-3,-1)
29.29	3.0489	11.7	(2,0,-2,1)
31.72	2.8208	83.3	(1,3,-4,-2)
31.73	2.8198	83.1	(1,2,-3,-3)
31.74	2.8192	83.2	(1,-1,0,3)
32.50	2.7548	100.0	(0,3,-3,-3)
32.52	2.7532	49.8	(0,0,0,3)
33.14	2.7034	71.6	(2,2,-4,-1)
33.14	2.7029	71.6	(2,1,-3,-2)
33.14	2.7029	71.6	(2,1,-3,1)
34.92	2.5693	10.7	(2,2,-4,-2)
34.93	2.5687	5.3	(2,0,-2,2)
39.30	2.2925	3.0	(0,4,-4,-3)
39.31	2.2917	2.9	(0,3,-3,-4)
39.33	2.2909	3.0	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.41340

eV/atom

Energy/atom

-6.50582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5058

eV/atom

Volume/atom

32.33

Å³

c/a Ratio

1.4539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Binary Alloy

Matrix Element

Th · 0.625

Related Tasks

Related computation task IDs (1)

aaaebwoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106314

Reference Citation

The crystal structure and related material properties of Th5Bi3 were obtained from the Materials Project database (MP-ID: mp-1106314, 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_Th5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56107900
_cell_length_b   9.54489874
_cell_length_c   9.53926885
_cell_angle_alpha   120.01952698
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Bi3
_chemical_formula_sum   'Th10 Bi6'
_cell_volume   517.25753342
_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  0.33329500  0.66662300  1.0
  Th  Th1  1  0.50000000  0.66667200  0.33337700  1.0
  Th  Th2  1  0.00000000  0.66670500  0.33337700  1.0
  Th  Th3  1  0.00000000  0.33332800  0.66662300  1.0
  Th  Th4  1  0.74999300  0.25250000  0.00000000  1.0
  Th  Th5  1  0.75000400  0.74769900  0.74772000  1.0
  Th  Th6  1  0.75000400  0.99997900  0.25228000  1.0
  Th  Th7  1  0.24999300  0.74750000  0.00000000  1.0
  Th  Th8  1  0.25000400  0.25230100  0.25228000  1.0
  Th  Th9  1  0.25000400  0.00002100  0.74772000  1.0
  Bi  Bi10  1  0.74999100  0.61100000  0.00000000  1.0
  Bi  Bi11  1  0.75000400  0.38897400  0.38896500  1.0
  Bi  Bi12  1  0.75000400  0.00001000  0.61103500  1.0
  Bi  Bi13  1  0.24999100  0.38900000  0.00000000  1.0
  Bi  Bi14  1  0.25000400  0.61102600  0.61103500  1.0
  Bi  Bi15  1  0.25000400  0.99999000  0.38896500  1.0

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