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Cs2ErGeSe4

Alexandria ALEX

Alex-ID: agm004767289 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2ErGeSe4
Alex-ID
agm004767289
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
668.21
ų
Cell a
6.6911
Å
Cell b
8.2559
Å
Cell c
13.6477
Å
α angle
84.30
°
β angle
75.81
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ErGeSe4
Cs
4.00 · 25.0%
Er
2.00 · 12.5%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-1.0692
eV/atom
Corrected total energy
-66.8185
eV
Raw total energy
-66.8184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4916
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs3Er7Se12 CsErSe2 Cs2GeSe3 Ge

Computed at

2022-07-14 08:49:13.725514

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: agm004767289).

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 agm004767289
data_agm004767289
_cell_length_a     6.69112
_cell_length_b     8.25587
_cell_length_c     13.64770
_cell_angle_alpha  84.29894
_cell_angle_beta   75.81005
_cell_angle_gamma  66.09418
_cell_volume       668.20694
_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
  Cs1 Cs 0.18029 0.00000 0.63942 1.00000
  Cs2 Cs 0.81971 0.00000 0.36058 1.00000
  Cs3 Cs 0.56971 0.50000 0.86058 1.00000
  Cs4 Cs 0.93029 0.50000 0.13942 1.00000
  Er1 Er 0.75000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31054 0.80384 0.10391 1.00000
  Se2 Se 0.21829 0.19616 0.89609 1.00000
  Se3 Se 0.88563 0.80384 0.89609 1.00000
  Se4 Se 0.58555 0.19616 0.10391 1.00000
  Se5 Se 0.43946 0.69616 0.39609 1.00000
  Se6 Se 0.53171 0.30384 0.60391 1.00000
  Se7 Se 0.86437 0.69616 0.60391 1.00000
  Se8 Se 0.16445 0.30384 0.39609 1.00000
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