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Y4As3Se

Alexandria ALEX

Alex-ID: agm006010979 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y4As3Se
Alex-ID
agm006010979
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.94
ų
Cell a
5.8178
Å
Cell b
5.8178
Å
Cell c
7.1259
Å
α angle
114.09
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4As3Se
Y
4.00 · 50.0%
As
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.6618
eV/atom
Corrected total energy
-56.5861
eV
Raw total energy
-56.5861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

Y4As3Se

Computed at

2023-10-19 23:39:45

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: agm006010979).

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 agm006010979
data_agm006010979
_cell_length_a     5.81784
_cell_length_b     5.81784
_cell_length_c     7.12589
_cell_angle_alpha  114.09247
_cell_angle_beta   114.09246
_cell_angle_gamma  89.99982
_cell_volume       196.94180
_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 0.00000 0.50000 1.00000 1.00000
  Y2 Y 0.50000 1.00000 1.00000 1.00000
  Y3 Y 0.25439 0.25439 0.50877 1.00000
  Y4 Y 0.74561 0.74561 0.49123 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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