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Y8GeTe4P3

Alexandria ALEX

Alex-ID: agm082736161 · Space group: R-3m (#166)

Basic Information

Formula
Y8GeTe4P3
Alex-ID
agm082736161
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.60
ų
Cell a
8.4404
Å
Cell b
8.4404
Å
Cell c
8.4404
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8GeTe4P3
Y
8.00 · 50.0%
Ge
1.00 · 6.3%
Te
4.00 · 25.0%
P
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.4832
eV/atom
Corrected total energy
-108.8488
eV
Raw total energy
-108.8488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Y8Ge3Te4P Y2TeP

Computed at

2025-03-07 05:50:37

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: agm082736161).

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 agm082736161
data_agm082736161
_cell_length_a     8.44040
_cell_length_b     8.44040
_cell_length_c     8.44040
_cell_angle_alpha  59.83636
_cell_angle_beta   59.83636
_cell_angle_gamma  59.83636
_cell_volume       423.60224
_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 0.73900 0.28633 0.73900 1.00000
  Y2 Y 0.26100 0.71367 0.26100 1.00000
  Y3 Y 0.28633 0.73900 0.73900 1.00000
  Y4 Y 0.71367 0.26100 0.26100 1.00000
  Y5 Y 0.73900 0.73900 0.28633 1.00000
  Y6 Y 0.26100 0.26100 0.71367 1.00000
  Y7 Y 0.26308 0.26308 0.26308 1.00000
  Y8 Y 0.73692 0.73692 0.73692 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
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