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Tb2Ce3Th

Alexandria ALEX

Alex-ID: agm014107200 · Space group: Imma (#74)

Basic Information

Formula
Tb2Ce3Th
Alex-ID
agm014107200
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
361.60
ų
Cell a
9.2238
Å
Cell b
9.2238
Å
Cell c
9.2238
Å
α angle
149.04
°
β angle
114.47
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3Th
Tb
4.00 · 33.3%
Ce
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0864
eV/atom
Corrected total energy
-67.9405
eV
Raw total energy
-67.9405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.6402
Total magnetisation
-2.0755
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

Ce3Th Tb

Computed at

2025-04-13 14:47:10

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: agm014107200).

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 agm014107200
data_agm014107200
_cell_length_a     9.22378
_cell_length_b     9.22378
_cell_length_c     9.22378
_cell_angle_alpha  149.03606
_cell_angle_beta   114.46755
_cell_angle_gamma  74.23639
_cell_volume       361.60399
_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 0.41702 0.66702 0.75000 1.00000
  Tb2 Tb 0.75180 0.00180 0.75000 1.00000
  Tb3 Tb 0.58298 0.33298 0.25000 1.00000
  Tb4 Tb 0.24820 0.99820 0.25000 1.00000
  Ce1 Ce 0.15995 0.16775 0.99220 1.00000
  Ce2 Ce 0.32445 0.83225 0.49220 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.84005 0.83225 0.00780 1.00000
  Ce5 Ce 0.00000 0.50000 0.50000 1.00000
  Ce6 Ce 0.67555 0.16775 0.50780 1.00000
  Th1 Th 0.08318 0.33318 0.75000 1.00000
  Th2 Th 0.91682 0.66682 0.25000 1.00000
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