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La2Y(TeN)2

Alexandria ALEX

Alex-ID: agm023927520 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Y(TeN)2
Alex-ID
agm023927520
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.39
ų
Cell a
6.7508
Å
Cell b
6.7508
Å
Cell c
7.9385
Å
α angle
60.85
°
β angle
119.15
°
γ angle
144.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y(TeN)2
La
2.00 · 28.6%
Y
1.00 · 14.3%
Te
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-1.5554
eV/atom
Corrected total energy
-49.3940
eV
Raw total energy
-49.3940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7789
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

La10Te19 La4Te3N2 YN TeN2

Computed at

2025-04-18 19:43:19

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: agm023927520).

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 agm023927520
data_agm023927520
_cell_length_a     6.75083
_cell_length_b     6.75083
_cell_length_c     7.93854
_cell_angle_alpha  60.85243
_cell_angle_beta   119.14757
_cell_angle_gamma  144.77039
_cell_volume       179.39149
_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 0.80002 0.19998 0.72268 1.00000
  La2 La 0.19998 0.80002 0.27732 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.43209 0.56791 0.16307 1.00000
  Te2 Te 0.56791 0.43209 0.83693 1.00000
  N1 N 0.80483 0.19517 0.42737 1.00000
  N2 N 0.19517 0.80483 0.57263 1.00000
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