Navigation

HEAS Data Platform · Materials Science Database

La4TcBr4

Alexandria ALEX

Alex-ID: agm014884989 · Space group: C2/m (#12)

Basic Information

Formula
La4TcBr4
Alex-ID
agm014884989
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.66
ų
Cell a
8.1211
Å
Cell b
8.1211
Å
Cell c
11.0928
Å
α angle
58.34
°
β angle
121.66
°
γ angle
149.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcBr4
La
4.00 · 44.4%
Tc
1.00 · 11.1%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.2479
eV/atom
Corrected total energy
-47.9987
eV
Raw total energy
-47.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0934
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

La4TcBr5 La La3TcBr3

Computed at

2025-01-04 00:25:46

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: agm014884989).

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 agm014884989
data_agm014884989
_cell_length_a     8.12110
_cell_length_b     8.12110
_cell_length_c     11.09276
_cell_angle_alpha  58.34254
_cell_angle_beta   121.65746
_cell_angle_gamma  149.48963
_cell_volume       311.65507
_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 0.67434 0.32566 0.75874 1.00000
  La2 La 0.32566 0.67434 0.24126 1.00000
  La3 La 0.07628 0.92372 0.40755 1.00000
  La4 La 0.92372 0.07628 0.59245 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.29696 0.70304 0.69445 1.00000
  Br2 Br 0.11356 0.88644 0.91157 1.00000
  Br3 Br 0.70304 0.29696 0.30555 1.00000
  Br4 Br 0.88644 0.11356 0.08843 1.00000
Get direct link