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La8Co3TcBr4

Alexandria ALEX

Alex-ID: agm004715840 · Space group: R-3m (#166)

Basic Information

Formula
La8Co3TcBr4
Alex-ID
agm004715840
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.48
ų
Cell a
8.1528
Å
Cell b
9.2551
Å
Cell c
8.1570
Å
α angle
116.23
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Co3TcBr4
La
8.00 · 50.0%
Co
3.00 · 18.8%
Tc
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.7689
eV/atom
Corrected total energy
-90.1501
eV
Raw total energy
-90.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
7.6292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La2CoBr La4Tc La3TcBr3 Tc

Computed at

2022-07-05 08:48:20.858424

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: agm004715840).

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 agm004715840
data_agm004715840
_cell_length_a     8.15278
_cell_length_b     9.25512
_cell_length_c     8.15700
_cell_angle_alpha  116.23177
_cell_angle_beta   119.98289
_cell_angle_gamma  90.00000
_cell_volume       458.48261
_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
  La1 La 0.23152 0.69682 0.96412 1.00000
  La2 La 0.23227 0.69671 0.46454 1.00000
  La3 La 0.27178 0.31355 0.54356 1.00000
  La4 La 0.73260 0.69682 0.96412 1.00000
  La5 La 0.26740 0.30318 0.03588 1.00000
  La6 La 0.72822 0.68645 0.45644 1.00000
  La7 La 0.76773 0.30329 0.53546 1.00000
  La8 La 0.76848 0.30318 0.03588 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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