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LaSiTcN

Alexandria ALEX

Alex-ID: agm005209408 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaSiTcN
Alex-ID
agm005209408
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
135.15
ų
Cell a
3.9544
Å
Cell b
3.9544
Å
Cell c
8.6429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSiTcN
La
2.00 · 25.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0486
eV/atom
Corrected total energy
-65.7265
eV
Raw total energy
-65.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.7974
Total magnetisation
0.3261
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

LaSiTcN

Computed at

2022-07-10 15:51:44.239535

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: agm005209408).

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 agm005209408
data_agm005209408
_cell_length_a     3.95435
_cell_length_b     3.95435
_cell_length_c     8.64289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.14795
_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 0.00000 0.50000 0.84610 1.00000
  La2 La 0.50000 0.00000 0.15390 1.00000
  Si1 Si 0.00000 0.50000 0.33349 1.00000
  Si2 Si 0.50000 0.00000 0.66651 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.87210 1.00000
  N2 N 0.00000 0.50000 0.12790 1.00000
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