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Er8Ge3PSe3

Alexandria ALEX

Alex-ID: agm004680883 · Space group: R-3m (#166)

Basic Information

Formula
Er8Ge3PSe3
Alex-ID
agm004680883
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
378.38
ų
Cell a
8.1371
Å
Cell b
8.1368
Å
Cell c
8.1004
Å
α angle
120.15
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ge3PSe3
Er
8.00 · 53.3%
Ge
3.00 · 20.0%
P
1.00 · 6.7%
Se
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.2722
eV/atom
Corrected total energy
-85.3198
eV
Raw total energy
-85.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Er5Ge3 Er3GeSe2 Er3P2Se Er4Ge3

Computed at

2023-02-12 20:13:47.465503

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: agm004680883).

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 agm004680883
data_agm004680883
_cell_length_a     8.13708
_cell_length_b     8.13684
_cell_length_c     8.10037
_cell_angle_alpha  120.14876
_cell_angle_beta   89.99985
_cell_angle_gamma  120.00119
_cell_volume       378.37860
_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
  Er1 Er 0.25389 0.50779 0.26170 1.00000
  Er2 Er 0.74611 0.49221 0.73830 1.00000
  Er3 Er 0.75519 0.51038 0.26420 1.00000
  Er4 Er 0.24481 0.48962 0.73580 1.00000
  Er5 Er 0.75523 0.00901 0.26424 1.00000
  Er6 Er 0.24477 0.99099 0.73576 1.00000
  Er7 Er 0.25377 0.00900 0.26424 1.00000
  Er8 Er 0.74623 0.99100 0.73576 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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