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YAsSe3

Alexandria ALEX

Alex-ID: agm003733178 · Space group: R-3 (#148)

Basic Information

Formula
YAsSe3
Alex-ID
agm003733178
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
285.23
ų
Cell a
7.0482
Å
Cell b
7.0498
Å
Cell c
7.7781
Å
α angle
63.05
°
β angle
63.06
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAsSe3
Y
2.00 · 20.0%
As
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.9066
eV/atom
Corrected total energy
-52.2349
eV
Raw total energy
-52.2349
eV

Electronic Structure

Indirect band gap
1.3168
eV
Direct band gap
1.6447
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

As2Se3 Y2Se3

Computed at

2022-04-15 10:58:24.797645

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: agm003733178).

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 agm003733178
data_agm003733178
_cell_length_a     7.04817
_cell_length_b     7.04975
_cell_length_c     7.77805
_cell_angle_alpha  63.04571
_cell_angle_beta   63.05863
_cell_angle_gamma  60.00521
_cell_volume       285.22665
_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 0.35708 0.35705 0.92879 1.00000
  Y2 Y 0.64292 0.64294 0.07121 1.00000
  As1 As 0.81169 0.81162 0.56500 1.00000
  As2 As 0.18831 0.18838 0.43500 1.00000
  Se1 Se 0.77983 0.42822 0.76526 1.00000
  Se2 Se 0.02669 0.77980 0.76528 1.00000
  Se3 Se 0.42820 0.02665 0.76530 1.00000
  Se4 Se 0.22017 0.57178 0.23474 1.00000
  Se5 Se 0.97331 0.22020 0.23472 1.00000
  Se6 Se 0.57180 0.97336 0.23470 1.00000
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