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LaTc4

Alexandria ALEX

Alex-ID: agm005528089 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
LaTc4
Alex-ID
agm005528089
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
371.26
ų
Cell a
7.8422
Å
Cell b
7.8422
Å
Cell c
7.8422
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc4
Tc
16.00 · 80.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.8026
eV/atom
Formation energy
0.7886
eV/atom
Corrected total energy
-169.7937
eV
Raw total energy
-169.7937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8266
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

La4Tc Tc

Computed at

2023-10-30 16:44:36

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: agm005528089).

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 agm005528089
data_agm005528089
_cell_length_a     7.84215
_cell_length_b     7.84215
_cell_length_c     7.84215
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       371.26490
_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
  Tc1 Tc 0.37577 0.00000 0.00000 1.00000
  Tc2 Tc 0.62423 0.62423 0.62423 1.00000
  Tc3 Tc 0.00000 0.00000 0.37577 1.00000
  Tc4 Tc 0.00000 0.37577 0.00000 1.00000
  Tc5 Tc 0.35981 0.35981 0.00000 1.00000
  Tc6 Tc 0.64019 0.64019 1.00000 1.00000
  Tc7 Tc 0.35981 0.00000 0.35981 1.00000
  Tc8 Tc 0.64019 1.00000 0.64019 1.00000
  Tc9 Tc 1.00000 0.64019 0.64019 1.00000
  Tc10 Tc 0.00000 0.35981 0.35981 1.00000
  Tc11 Tc 0.75000 0.25000 0.50000 1.00000
  Tc12 Tc 0.25000 0.75000 0.50000 1.00000
  Tc13 Tc 0.25000 0.50000 0.75000 1.00000
  Tc14 Tc 0.75000 0.50000 0.25000 1.00000
  Tc15 Tc 0.50000 0.25000 0.75000 1.00000
  Tc16 Tc 0.50000 0.75000 0.25000 1.00000
  La1 La 0.69872 0.00000 0.00000 1.00000
  La2 La 0.30128 0.30128 0.30128 1.00000
  La3 La 0.00000 0.00000 0.69872 1.00000
  La4 La 0.00000 0.69872 0.00000 1.00000
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