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Ce5(ZrS6)2

Alexandria ALEX

Alex-ID: agm003370231 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(ZrS6)2
Alex-ID
agm003370231
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
478.92
ų
Cell a
7.2044
Å
Cell b
8.5764
Å
Cell c
8.9398
Å
α angle
105.55
°
β angle
90.00
°
γ angle
114.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(ZrS6)2
Ce
5.00 · 26.3%
Zr
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-2.2452
eV/atom
Corrected total energy
-138.9543
eV
Raw total energy
-130.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
32.3783
Total magnetisation
3.1316
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ce2ZrS5 Ce8ZrS17

Computed at

2022-03-12 07:15:01.903771

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: agm003370231).

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 agm003370231
data_agm003370231
_cell_length_a     7.20443
_cell_length_b     8.57641
_cell_length_c     8.93975
_cell_angle_alpha  105.55031
_cell_angle_beta   90.00000
_cell_angle_gamma  114.83548
_cell_volume       478.91528
_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
  Ce1 Ce 0.29948 0.59896 0.64539 1.00000
  Ce2 Ce 0.31354 0.62708 0.16333 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.68646 0.37292 0.83667 1.00000
  Ce5 Ce 0.70052 0.40104 0.35461 1.00000
  Zr1 Zr 0.75025 0.00000 0.00000 1.00000
  Zr2 Zr 0.24975 1.00000 1.00000 1.00000
  S1 S 0.99513 0.99025 0.19452 1.00000
  S2 S 0.08990 0.65699 0.90971 1.00000
  S3 S 0.56709 0.65699 0.90971 1.00000
  S4 S 0.09972 0.69944 0.43168 1.00000
  S5 S 0.59973 0.69944 0.43168 1.00000
  S6 S 0.49704 0.99408 0.78874 1.00000
  S7 S 0.50296 0.00592 0.21126 1.00000
  S8 S 0.90028 0.30056 0.56832 1.00000
  S9 S 0.40027 0.30056 0.56832 1.00000
  S10 S 0.91010 0.34301 0.09029 1.00000
  S11 S 0.43291 0.34301 0.09029 1.00000
  S12 S 0.00487 0.00975 0.80548 1.00000
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