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TbCeThTc

Alexandria ALEX

Alex-ID: agm005190109 · Space group: Cm (#8)

Basic Information

Formula
TbCeThTc
Alex-ID
agm005190109
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.26
ų
Cell a
3.8420
Å
Cell b
3.8420
Å
Cell c
8.1425
Å
α angle
94.19
°
β angle
110.18
°
γ angle
96.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeThTc
Tb
1.00 · 25.0%
Ce
1.00 · 25.0%
Th
1.00 · 25.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
0.0540
eV/atom
Corrected total energy
-28.1385
eV
Raw total energy
-28.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
5.3756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1592_spg8

Decomposition

Ce2Tc Tb2CeTc Th7Tc3 Ce

Computed at

2022-08-07 16:23:18.921028

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: agm005190109).

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 agm005190109
data_agm005190109
_cell_length_a     3.84197
_cell_length_b     3.84197
_cell_length_c     8.14249
_cell_angle_alpha  94.18964
_cell_angle_beta   110.18053
_cell_angle_gamma  96.54782
_cell_volume       111.25793
_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 0.32401 0.18790 0.51191 1.00000
  Ce1 Ce 0.58195 0.61108 0.19303 1.00000
  Th1 Th 0.04950 0.75555 0.80506 1.00000
  Tc1 Tc 0.73666 0.24989 0.98654 1.00000
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