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Ac3(CeS4)2

Alexandria ALEX

Alex-ID: agm005641174 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3(CeS4)2
Alex-ID
agm005641174
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
346.98
ų
Cell a
4.8909
Å
Cell b
10.1091
Å
Cell c
8.6503
Å
α angle
125.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CeS4)2
Ac
3.00 · 23.1%
Ce
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
-2.2872
eV/atom
Corrected total energy
-86.9458
eV
Raw total energy
-81.6381
eV

Electronic Structure

Indirect band gap
0.0284
eV
Direct band gap
0.0284
eV
DOS at Fermi level
10.4294
Total magnetisation
1.0300
μB

Additional Information

Prototype ID

A2B3C8_354_spg10

Decomposition

Ac2CeS5 Ac2S3 Ce2S3

Computed at

2023-06-16 10:49:26.487742

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: agm005641174).

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 agm005641174
data_agm005641174
_cell_length_a     4.89094
_cell_length_b     10.10910
_cell_length_c     8.65029
_cell_angle_alpha  125.77956
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       346.97823
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.28351 0.99990 1.00000
  Ac3 Ac 1.00000 0.71649 0.00010 1.00000
  Ce1 Ce 0.50000 0.26771 0.53545 1.00000
  Ce2 Ce 0.50000 0.73229 0.46455 1.00000
  S1 S 1.00000 0.63626 0.27246 1.00000
  S2 S 0.00000 0.36374 0.72754 1.00000
  S3 S 0.00000 0.12389 0.24771 1.00000
  S4 S 1.00000 0.87611 0.75229 1.00000
  S5 S 0.50000 0.62415 0.74186 1.00000
  S6 S 0.50000 0.11758 0.74178 1.00000
  S7 S 0.50000 0.88242 0.25822 1.00000
  S8 S 0.50000 0.37585 0.25814 1.00000
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