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Cs4La3ZrSe8

Alexandria ALEX

Alex-ID: agm004723716 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4La3ZrSe8
Alex-ID
agm004723716
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
555.68
ų
Cell a
8.7473
Å
Cell b
9.7908
Å
Cell c
8.7471
Å
α angle
116.55
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4La3ZrSe8
Cs
4.00 · 25.0%
La
3.00 · 18.8%
Zr
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.6443
eV/atom
Corrected total energy
-80.9891
eV
Raw total energy
-80.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
5.5036
Total magnetisation
0.6464
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsLaSe2 Cs2ZrSe3 ZrSe

Computed at

2023-02-05 09:41:33.300338

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: agm004723716).

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 agm004723716
data_agm004723716
_cell_length_a     8.74727
_cell_length_b     9.79081
_cell_length_c     8.74707
_cell_angle_alpha  116.54860
_cell_angle_beta   120.00072
_cell_angle_gamma  90.00000
_cell_volume       555.67549
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.21736 0.68617 0.96919 1.00000
  Se2 Se 0.21754 0.68641 0.43507 1.00000
  Se3 Se 0.26800 0.30434 0.53599 1.00000
  Se4 Se 0.75183 0.68617 0.96919 1.00000
  Se5 Se 0.24817 0.31383 0.03081 1.00000
  Se6 Se 0.73200 0.69566 0.46401 1.00000
  Se7 Se 0.78246 0.31359 0.56493 1.00000
  Se8 Se 0.78264 0.31383 0.03081 1.00000
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