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LaTcI

Alexandria ALEX

Alex-ID: agm070348362 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTcI
Alex-ID
agm070348362
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.79
ų
Cell a
4.2071
Å
Cell b
4.2071
Å
Cell c
12.9030
Å
α angle
89.23
°
β angle
90.77
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTcI
La
2.00 · 33.3%
Tc
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-38.0606
eV
Raw total energy
-38.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1388
eV
DOS at Fermi level
2.9986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_507_spg12

Decomposition

La3TcI3 Tc

Computed at

2025-04-16 05:02:07

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: agm070348362).

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 agm070348362
data_agm070348362
_cell_length_a     4.20711
_cell_length_b     4.20711
_cell_length_c     12.90305
_cell_angle_alpha  89.23300
_cell_angle_beta   90.76700
_cell_angle_gamma  119.98422
_cell_volume       197.79158
_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 0.99501 0.00499 0.32617 1.00000
  La2 La 0.00499 0.99501 0.67383 1.00000
  Tc1 Tc 0.66618 0.33382 0.48307 1.00000
  Tc2 Tc 0.33382 0.66618 0.51693 1.00000
  I1 I 0.67631 0.32369 0.84738 1.00000
  I2 I 0.32369 0.67631 0.15262 1.00000
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