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La4TcTe

Alexandria ALEX

Alex-ID: agm005806294 · Space group: C2/c (#15)

Basic Information

Formula
La4TcTe
Alex-ID
agm005806294
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
385.43
ų
Cell a
6.5535
Å
Cell b
8.5581
Å
Cell c
8.5581
Å
α angle
114.04
°
β angle
105.03
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcTe
La
8.00 · 66.7%
Tc
2.00 · 16.7%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.5030
eV/atom
Corrected total energy
-72.4711
eV
Raw total energy
-72.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
13.6779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

La4Tc Tc LaTe

Computed at

2023-07-31 14:27:31.132354

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: agm005806294).

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 agm005806294
data_agm005806294
_cell_length_a     6.55350
_cell_length_b     8.55814
_cell_length_c     8.55814
_cell_angle_alpha  114.04050
_cell_angle_beta   105.02805
_cell_angle_gamma  105.02804
_cell_volume       385.42796
_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 0.82539 0.66879 0.79605 1.00000
  La2 La 0.07895 0.93096 0.29422 1.00000
  La3 La 0.67461 0.20395 0.33121 1.00000
  La4 La 0.42105 0.70578 0.06904 1.00000
  La5 La 0.57895 0.29422 0.93096 1.00000
  La6 La 0.32539 0.79605 0.66879 1.00000
  La7 La 0.92105 0.06904 0.70578 1.00000
  La8 La 0.17461 0.33121 0.20395 1.00000
  Tc1 Tc 0.25000 0.99625 0.00375 1.00000
  Tc2 Tc 0.75000 0.00375 0.99625 1.00000
  Te1 Te 0.75000 0.62480 0.37520 1.00000
  Te2 Te 0.25000 0.37520 0.62480 1.00000
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