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CeTcB

Alexandria ALEX

Alex-ID: agm003610285 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeTcB
Alex-ID
agm003610285
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.55
ų
Cell a
3.9900
Å
Cell b
3.9900
Å
Cell c
8.8260
Å
α angle
77.00
°
β angle
77.00
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTcB
Ce
2.00 · 33.3%
Tc
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4076
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-45.7841
eV
Raw total energy
-45.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
10.3769
Total magnetisation
3.0304
μB

Additional Information

Prototype ID

ABC_1841_spg166

Decomposition

CeTcB2 Ce2Tc CeTc2

Computed at

2022-03-06 06:33:32.147322

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: agm003610285).

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 agm003610285
data_agm003610285
_cell_length_a     3.99005
_cell_length_b     3.99005
_cell_length_c     8.82597
_cell_angle_alpha  77.00153
_cell_angle_beta   77.00153
_cell_angle_gamma  60.03485
_cell_volume       117.55219
_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
  Ce1 Ce 0.26853 0.26853 0.69300 1.00000
  Ce2 Ce 0.73147 0.73147 0.30700 1.00000
  Tc1 Tc 0.84743 0.84743 0.95752 1.00000
  Tc2 Tc 0.15257 0.15257 0.04248 1.00000
  B1 B 0.46432 0.46432 0.10799 1.00000
  B2 B 0.53568 0.53568 0.89201 1.00000
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