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CsErZrSe4

Alexandria ALEX

Alex-ID: agm094954982 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CsErZrSe4
Alex-ID
agm094954982
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
243.53
ų
Cell a
6.9061
Å
Cell b
4.0219
Å
Cell c
9.0838
Å
α angle
90.00
°
β angle
105.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsErZrSe4
Cs
1.00 · 14.3%
Er
1.00 · 14.3%
Zr
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5872
eV/atom
Corrected total energy
-39.0405
eV
Raw total energy
-39.0405
eV

Electronic Structure

Indirect band gap
0.9592
eV
Direct band gap
0.9592
eV
DOS at Fermi level
-0.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_83_spg8

Decomposition

CsErZrSe4

Computed at

2025-04-19 04:50:19

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: agm094954982).

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 agm094954982
data_agm094954982
_cell_length_a     6.90607
_cell_length_b     4.02187
_cell_length_c     9.08379
_cell_angle_alpha  90.00000
_cell_angle_beta   105.15203
_cell_angle_gamma  90.00000
_cell_volume       243.53412
_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 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73962 0.00000 0.67881 1.00000
  Se2 Se 0.26038 0.00000 0.32119 1.00000
  Se3 Se 0.78357 0.50000 0.32388 1.00000
  Se4 Se 0.21643 0.50000 0.67612 1.00000
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