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Y4Ge2Cl3

Alexandria ALEX

Alex-ID: agm005692230 · Space group: P-3m1 (#164)

Basic Information

Formula
Y4Ge2Cl3
Alex-ID
agm005692230
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
243.25
ų
Cell a
4.1179
Å
Cell b
4.1179
Å
Cell c
16.5644
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ge2Cl3
Y
4.00 · 44.4%
Ge
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-1.6507
eV/atom
Corrected total energy
-53.7049
eV
Raw total energy
-53.7049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Y2GeCl2 Y4GeCl6 Y5Ge3

Computed at

2023-06-26 20:39:23.435123

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: agm005692230).

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 agm005692230
data_agm005692230
_cell_length_a     4.11792
_cell_length_b     4.11792
_cell_length_c     16.56441
_cell_angle_alpha  90.05624
_cell_angle_beta   89.94376
_cell_angle_gamma  120.00045
_cell_volume       243.25447
_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 0.33365 0.66635 0.88850 1.00000
  Y2 Y 0.99919 0.00081 0.29984 1.00000
  Y3 Y 0.00081 0.99919 0.70016 1.00000
  Y4 Y 0.66635 0.33365 0.11150 1.00000
  Ge1 Ge 0.66723 0.33277 0.79785 1.00000
  Ge2 Ge 0.33277 0.66723 0.20215 1.00000
  Cl1 Cl 0.66561 0.33439 0.39415 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33439 0.66561 0.60585 1.00000
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