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Tb3Ce2Th3

Alexandria ALEX

Alex-ID: agm009016445 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb3Ce2Th3
Alex-ID
agm009016445
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
249.61
ų
Cell a
5.0068
Å
Cell b
4.9289
Å
Cell c
10.1146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce2Th3
Tb
3.00 · 37.5%
Ce
2.00 · 25.0%
Th
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-47.4277
eV
Raw total energy
-47.4277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.7365
Total magnetisation
1.0472
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Ce3Th CeTh3 Tb

Computed at

2024-06-29 04:34:06.380695

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: agm009016445).

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 agm009016445
data_agm009016445
_cell_length_a     5.00683
_cell_length_b     4.92892
_cell_length_c     10.11458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.61016
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.74708 1.00000
  Ce2 Ce 0.00000 0.00000 0.25292 1.00000
  Th1 Th 0.50000 0.50000 0.74593 1.00000
  Th2 Th 0.50000 0.50000 0.25407 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
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