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Ce2ZrS3

Alexandria ALEX

Alex-ID: agm017185534 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ce2ZrS3
Alex-ID
agm017185534
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
504.47
ų
Cell a
5.5371
Å
Cell b
7.7722
Å
Cell c
11.7224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZrS3
Ce
8.00 · 33.3%
Zr
4.00 · 16.7%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-2.1450
eV/atom
Corrected total energy
-182.6737
eV
Raw total energy
-174.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
32.4543
Total magnetisation
-1.0156
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

ZrS CeS

Computed at

2025-04-14 09:51:37

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: agm017185534).

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 agm017185534
data_agm017185534
_cell_length_a     5.53709
_cell_length_b     7.77217
_cell_length_c     11.72238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.47468
_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 0.25000 0.37444 0.74591 1.00000
  Ce2 Ce 0.25000 0.87444 0.75409 1.00000
  Ce3 Ce 0.25000 0.37017 0.41711 1.00000
  Ce4 Ce 0.25000 0.87017 0.08289 1.00000
  Ce5 Ce 0.75000 0.12983 0.91711 1.00000
  Ce6 Ce 0.75000 0.62983 0.58289 1.00000
  Ce7 Ce 0.75000 0.12556 0.24591 1.00000
  Ce8 Ce 0.75000 0.62556 0.25409 1.00000
  Zr1 Zr 0.25000 0.36646 0.08946 1.00000
  Zr2 Zr 0.25000 0.86646 0.41054 1.00000
  Zr3 Zr 0.75000 0.13354 0.58946 1.00000
  Zr4 Zr 0.75000 0.63354 0.91054 1.00000
  S1 S 0.25000 0.10785 0.57627 1.00000
  S2 S 0.25000 0.60785 0.92373 1.00000
  S3 S 0.25000 0.13594 0.92310 1.00000
  S4 S 0.25000 0.63594 0.57690 1.00000
  S5 S 0.25000 0.11987 0.25062 1.00000
  S6 S 0.25000 0.61987 0.24938 1.00000
  S7 S 0.75000 0.38013 0.75062 1.00000
  S8 S 0.75000 0.88013 0.74938 1.00000
  S9 S 0.75000 0.36406 0.42310 1.00000
  S10 S 0.75000 0.86406 0.07690 1.00000
  S11 S 0.75000 0.39215 0.07627 1.00000
  S12 S 0.75000 0.89215 0.42373 1.00000
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