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Y4GeSe3

Alexandria ALEX

Alex-ID: agm017017258 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Y4GeSe3
Alex-ID
agm017017258
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
197.12
ų
Cell a
4.1159
Å
Cell b
5.8014
Å
Cell c
8.2553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4GeSe3
Y
4.00 · 50.0%
Ge
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.6341
eV/atom
Corrected total energy
-54.0143
eV
Raw total energy
-54.0143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.7282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Y4GeSe3

Computed at

2025-01-04 06:26:22

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: agm017017258).

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 agm017017258
data_agm017017258
_cell_length_a     4.11593
_cell_length_b     5.80143
_cell_length_c     8.25529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.12236
_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 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.76223 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.23777 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.25375 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.74625 1.00000
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