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La4TcI4

Alexandria ALEX

Alex-ID: agm014490197 · Space group: C2/m (#12)

Basic Information

Formula
La4TcI4
Alex-ID
agm014490197
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.89
ų
Cell a
8.4018
Å
Cell b
8.4018
Å
Cell c
11.6407
Å
α angle
58.10
°
β angle
58.10
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcI4
La
4.00 · 44.4%
Tc
1.00 · 11.1%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.0084
eV/atom
Corrected total energy
-45.3516
eV
Raw total energy
-45.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_298_spg12

Decomposition

La4TcI5 La3TcI3 La

Computed at

2024-08-05 03:56:18.077747

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: agm014490197).

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 agm014490197
data_agm014490197
_cell_length_a     8.40182
_cell_length_b     8.40182
_cell_length_c     11.64074
_cell_angle_alpha  58.09692
_cell_angle_beta   58.09692
_cell_angle_gamma  30.19694
_cell_volume       345.89024
_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 0.33257 0.33257 0.25089 1.00000
  La2 La 0.66743 0.66743 0.74911 1.00000
  La3 La 0.92445 0.92445 0.91690 1.00000
  La4 La 0.07555 0.07555 0.08310 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  I1 I 0.69435 0.69435 0.20081 1.00000
  I2 I 0.89197 0.89197 0.41483 1.00000
  I3 I 0.30565 0.30565 0.79919 1.00000
  I4 I 0.10803 0.10803 0.58517 1.00000
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