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CsEr5Se8

Alexandria ALEX

Alex-ID: agm006115263 · Space group: C2/m (#12)

Basic Information

Formula
CsEr5Se8
Alex-ID
agm006115263
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.41
ų
Cell a
4.1150
Å
Cell b
10.1517
Å
Cell c
10.7344
Å
α angle
104.06
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsEr5Se8
Cs
1.00 · 7.1%
Er
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.8466
eV/atom
Corrected total energy
-77.4478
eV
Raw total energy
-77.4478
eV

Electronic Structure

Indirect band gap
1.6745
eV
Direct band gap
1.8157
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

CsEr3Se5 Er2Se3

Computed at

2023-08-11 07:10:05.178769

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: agm006115263).

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 agm006115263
data_agm006115263
_cell_length_a     4.11503
_cell_length_b     10.15174
_cell_length_c     10.73445
_cell_angle_alpha  104.06315
_cell_angle_beta   101.05051
_cell_angle_gamma  90.00000
_cell_volume       426.41247
_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 0.50014 0.49966 0.00028 1.00000
  Er1 Er 0.29609 0.65821 0.59217 1.00000
  Er2 Er 0.70394 0.34179 0.40789 1.00000
  Er3 Er 0.34370 0.04090 0.68740 1.00000
  Er4 Er 0.65626 0.95911 0.31252 1.00000
  Er5 Er 0.99999 0.00009 0.99997 1.00000
  Se1 Se 0.23160 0.14987 0.46320 1.00000
  Se2 Se 0.76836 0.85011 0.53672 1.00000
  Se3 Se 0.16822 0.49261 0.33644 1.00000
  Se4 Se 0.83179 0.50740 0.66359 1.00000
  Se5 Se 0.08256 0.81476 0.16513 1.00000
  Se6 Se 0.91736 0.18536 0.83472 1.00000
  Se7 Se 0.42214 0.84883 0.84428 1.00000
  Se8 Se 0.57785 0.15132 0.15569 1.00000
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