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TbCeTc

Alexandria ALEX

Alex-ID: agm005651563 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TbCeTc
Alex-ID
agm005651563
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.38
ų
Cell a
4.1848
Å
Cell b
6.0788
Å
Cell c
7.5024
Å
α angle
120.16
°
β angle
90.00
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeTc
Tb
2.00 · 33.3%
Ce
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.0749
eV/atom
Corrected total energy
-42.3139
eV
Raw total energy
-42.3139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_822_spg2

Decomposition

Tb2CeTc Ce2Tc TbTc2

Computed at

2023-06-18 13:58:00.473266

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: agm005651563).

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 agm005651563
data_agm005651563
_cell_length_a     4.18478
_cell_length_b     6.07879
_cell_length_c     7.50245
_cell_angle_alpha  120.15940
_cell_angle_beta   90.00006
_cell_angle_gamma  110.13362
_cell_volume       151.37509
_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 0.40667 0.81334 0.12247 1.00000
  Tb2 Tb 0.59333 0.18666 0.87753 1.00000
  Ce1 Ce 0.83884 0.67769 0.44971 1.00000
  Ce2 Ce 0.16116 0.32231 0.55029 1.00000
  Tc1 Tc 0.87411 0.74821 0.78386 1.00000
  Tc2 Tc 0.12589 0.25179 0.21614 1.00000
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