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Y4Te2SeN2

Alexandria ALEX

Alex-ID: agm004563006 · Space group: C2/m (#12)

Basic Information

Formula
Y4Te2SeN2
Alex-ID
agm004563006
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.18
ų
Cell a
4.0267
Å
Cell b
7.3027
Å
Cell c
8.1057
Å
α angle
106.13
°
β angle
104.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Te2SeN2
Y
4.00 · 44.4%
Te
2.00 · 22.2%
Se
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.6858
eV/atom
Corrected total energy
-66.7036
eV
Raw total energy
-66.7036
eV

Electronic Structure

Indirect band gap
0.4253
eV
Direct band gap
0.4578
eV
DOS at Fermi level
0.0599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Y3Te3N Y4Se3N2 YN

Computed at

2022-06-19 17:54:37.095175

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: agm004563006).

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 agm004563006
data_agm004563006
_cell_length_a     4.02675
_cell_length_b     7.30267
_cell_length_c     8.10566
_cell_angle_alpha  106.13067
_cell_angle_beta   104.38232
_cell_angle_gamma  90.00000
_cell_volume       221.18450
_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
  Y1 Y 0.21051 0.14812 0.42102 1.00000
  Y2 Y 0.78949 0.85188 0.57898 1.00000
  Y3 Y 0.55323 0.77229 0.10646 1.00000
  Y4 Y 0.44677 0.22771 0.89354 1.00000
  Te1 Te 0.13389 0.53650 0.26779 1.00000
  Te2 Te 0.86611 0.46350 0.73221 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67680 0.98836 0.35360 1.00000
  N2 N 0.32320 0.01164 0.64640 1.00000
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