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Ce2AlCuS5

Alexandria ALEX

Alex-ID: agm005157797 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2AlCuS5
Alex-ID
agm005157797
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
371.17
ų
Cell a
3.9219
Å
Cell b
8.8153
Å
Cell c
11.0119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlCuS5
Ce
4.00 · 22.2%
Al
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-1.7985
eV/atom
Corrected total energy
-113.1942
eV
Raw total energy
-106.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
23.9689
Total magnetisation
4.0096
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

Ce6Al3S14 Ce3Al5S12 Ce3AlCuS7 Cu

Computed at

2023-01-06 15:46:58.327039

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: agm005157797).

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 agm005157797
data_agm005157797
_cell_length_a     3.92186
_cell_length_b     8.81527
_cell_length_c     11.01191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.85281
_cell_volume       371.16792
_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 0.88284 0.76568 0.80052 1.00000
  Ce2 Ce 0.11078 0.22156 0.67589 1.00000
  Ce3 Ce 0.11716 0.23432 0.30052 1.00000
  Ce4 Ce 0.88922 0.77844 0.17589 1.00000
  Al1 Al 0.59457 0.18913 0.96554 1.00000
  Al2 Al 0.40543 0.81087 0.46554 1.00000
  Cu1 Cu 0.75075 0.50150 0.60227 1.00000
  Cu2 Cu 0.24925 0.49850 0.10227 1.00000
  S1 S 0.35848 0.71695 0.99140 1.00000
  S2 S 0.69358 0.38716 0.82384 1.00000
  S3 S 0.50814 0.01628 0.78729 1.00000
  S4 S 0.31379 0.62758 0.63392 1.00000
  S5 S 0.96035 0.92071 0.54331 1.00000
  S6 S 0.64152 0.28305 0.49140 1.00000
  S7 S 0.30642 0.61284 0.32384 1.00000
  S8 S 0.49186 0.98372 0.28729 1.00000
  S9 S 0.68621 0.37242 0.13392 1.00000
  S10 S 0.03965 0.07929 0.04331 1.00000
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