Navigation

HEAS Data Platform · Materials Science Database

Th6Pb2C

Alexandria ALEX

Alex-ID: agm005779828 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Th6Pb2C
Alex-ID
agm005779828
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
512.28
ų
Cell a
7.1386
Å
Cell b
7.1372
Å
Cell c
10.0546
Å
α angle
90.00
°
β angle
89.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Pb2C
Th
12.00 · 66.7%
Pb
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-125.3249
eV
Raw total energy
-125.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
26.8205
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Th3C2 Th5Pb3C Th

Computed at

2023-07-06 15:39:08.212611

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779828).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005779828
data_agm005779828
_cell_length_a     7.13856
_cell_length_b     7.13720
_cell_length_c     10.05462
_cell_angle_alpha  90.00000
_cell_angle_beta   89.93756
_cell_angle_gamma  90.00000
_cell_volume       512.27559
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.99847 0.99995 0.24882 1.00000
  Th2 Th 0.75018 0.75049 0.49915 1.00000
  Th3 Th 0.74956 0.74977 0.00089 1.00000
  Th4 Th 0.75044 0.24977 0.49911 1.00000
  Th5 Th 0.74982 0.25049 0.00085 1.00000
  Th6 Th 0.50153 0.49995 0.25118 1.00000
  Th7 Th 0.00153 0.00005 0.75118 1.00000
  Th8 Th 0.24982 0.24951 0.50085 1.00000
  Th9 Th 0.25044 0.25023 0.99911 1.00000
  Th10 Th 0.24956 0.75023 0.50089 1.00000
  Th11 Th 0.25018 0.74951 0.99915 1.00000
  Th12 Th 0.49847 0.50005 0.74882 1.00000
  Pb1 Pb 0.99814 0.50002 0.74997 1.00000
  Pb2 Pb 0.50186 0.00002 0.75003 1.00000
  Pb3 Pb 0.49814 0.99998 0.24997 1.00000
  Pb4 Pb 0.00186 0.49998 0.25003 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
Get direct link