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As3Se4

Alexandria ALEX

Alex-ID: agm002136151 · Space group: C2/m (#12)

Basic Information

Formula
As3Se4
Alex-ID
agm002136151
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.40
ų
Cell a
3.9288
Å
Cell b
3.9411
Å
Cell c
13.2231
Å
α angle
80.16
°
β angle
81.46
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Se4
As
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-28.1348
eV
Raw total energy
-28.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2_spg166

Decomposition

As2Se3 As

Computed at

2018-05-27 01:18:30

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: agm002136151).

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 agm002136151
data_agm002136151
_cell_length_a     3.92880
_cell_length_b     3.94109
_cell_length_c     13.22307
_cell_angle_alpha  80.16381
_cell_angle_beta   81.45661
_cell_angle_gamma  60.10313
_cell_volume       174.40436
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.39097 0.48004 0.73801 1.00000
  As3 As 0.60903 0.51996 0.26199 1.00000
  Se1 Se 0.11808 0.12867 0.63517 1.00000
  Se2 Se 0.88192 0.87133 0.36483 1.00000
  Se3 Se 0.29242 0.29516 0.12000 1.00000
  Se4 Se 0.70758 0.70484 0.88000 1.00000
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