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Tb3Ce(ThBi3)2

Alexandria ALEX

Alex-ID: agm042408006 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce(ThBi3)2
Alex-ID
agm042408006
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.80
ų
Cell a
10.1546
Å
Cell b
10.1546
Å
Cell c
9.0887
Å
α angle
77.30
°
β angle
102.70
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(ThBi3)2
Tb
3.00 · 25.0%
Ce
1.00 · 8.3%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.7690
eV/atom
Corrected total energy
-67.1899
eV
Raw total energy
-67.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
10.9096
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeThBi2 Tb3ThBi4

Computed at

2024-12-21 00:14:19

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: agm042408006).

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 agm042408006
data_agm042408006
_cell_length_a     10.15457
_cell_length_b     10.15457
_cell_length_c     9.08873
_cell_angle_alpha  77.30365
_cell_angle_beta   102.69635
_cell_angle_gamma  154.10108
_cell_volume       398.80358
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16655 0.83345 0.83376 1.00000
  Tb3 Tb 0.83345 0.16655 0.16624 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.16627 0.83373 0.33294 1.00000
  Th2 Th 0.83373 0.16627 0.66706 1.00000
  Bi1 Bi 0.66831 0.33169 0.07931 1.00000
  Bi2 Bi 0.33499 0.66501 0.41189 1.00000
  Bi3 Bi 0.33169 0.66831 0.92069 1.00000
  Bi4 Bi 0.00160 0.99840 0.74618 1.00000
  Bi5 Bi 0.99840 0.00160 0.25382 1.00000
  Bi6 Bi 0.66501 0.33499 0.58811 1.00000
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