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La5Te5N2

Alexandria ALEX

Alex-ID: agm003374232 · Space group: C2/m (#12)

Basic Information

Formula
La5Te5N2
Alex-ID
agm003374232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.93
ų
Cell a
4.2042
Å
Cell b
7.6659
Å
Cell c
11.3813
Å
α angle
99.12
°
β angle
90.00
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Te5N2
La
5.00 · 41.7%
Te
5.00 · 41.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-1.5325
eV/atom
Corrected total energy
-74.6407
eV
Raw total energy
-74.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

TeN2 La4Te3N2 La10Te19

Computed at

2022-02-08 20:50:27.555141

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: agm003374232).

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 agm003374232
data_agm003374232
_cell_length_a     4.20422
_cell_length_b     7.66594
_cell_length_c     11.38135
_cell_angle_alpha  99.11606
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91520
_cell_volume       347.93223
_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 0.09231 0.18462 0.33203 1.00000
  La2 La 0.63410 0.26820 0.78644 1.00000
  La3 La 0.36590 0.73180 0.21356 1.00000
  La4 La 0.90769 0.81538 0.66797 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66119 0.32239 0.09527 1.00000
  Te3 Te 0.76359 0.52718 0.38526 1.00000
  Te4 Te 0.23641 0.47282 0.61474 1.00000
  Te5 Te 0.33881 0.67761 0.90473 1.00000
  N1 N 0.04684 0.09369 0.80121 1.00000
  N2 N 0.95316 0.90631 0.19879 1.00000
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