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CeTcBr

Alexandria ALEX

Alex-ID: agm005698923 · Space group: R-3m (#166)

Basic Information

Formula
CeTcBr
Alex-ID
agm005698923
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.11
ų
Cell a
4.1269
Å
Cell b
4.1269
Å
Cell c
11.7766
Å
α angle
79.91
°
β angle
79.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTcBr
Ce
2.00 · 33.3%
Tc
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.8315
eV/atom
Corrected total energy
-40.9347
eV
Raw total energy
-40.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
10.5001
Total magnetisation
1.4870
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Ce2Tc Ce2Br5 CeTc2

Computed at

2023-06-17 01:29:38.979738

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: agm005698923).

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 agm005698923
data_agm005698923
_cell_length_a     4.12695
_cell_length_b     4.12695
_cell_length_c     11.77665
_cell_angle_alpha  79.90873
_cell_angle_beta   79.90873
_cell_angle_gamma  60.00001
_cell_volume       170.11183
_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 0.43998 0.43998 0.68005 1.00000
  Ce2 Ce 0.56002 0.56002 0.31995 1.00000
  Tc1 Tc 0.15723 0.15723 0.52830 1.00000
  Tc2 Tc 0.84277 0.84277 0.47170 1.00000
  Br1 Br 0.71785 0.71785 0.84644 1.00000
  Br2 Br 0.28215 0.28215 0.15356 1.00000
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