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LaCe4S5O4

Alexandria ALEX

Alex-ID: agm021108962 · Space group: I4/mmm (#139)

Basic Information

Formula
LaCe4S5O4
Alex-ID
agm021108962
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
271.16
ų
Cell a
3.9442
Å
Cell b
3.9442
Å
Cell c
17.6480
Å
α angle
83.64
°
β angle
96.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe4S5O4
La
1.00 · 7.1%
Ce
4.00 · 28.6%
S
5.00 · 35.7%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-3.0790
eV/atom
Corrected total energy
-112.2393
eV
Raw total energy
-106.1128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.3927
Total magnetisation
1.2948
μB

Additional Information

Prototype ID

AB4C4D5_1_spg139

Decomposition

CeSO La2Ce2S3O4 La2CeS5 Ce4S3O4

Computed at

2024-12-29 00:04:03

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: agm021108962).

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 agm021108962
data_agm021108962
_cell_length_a     3.94424
_cell_length_b     3.94424
_cell_length_c     17.64804
_cell_angle_alpha  83.63662
_cell_angle_beta   96.36338
_cell_angle_gamma  90.00053
_cell_volume       271.15732
_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
  La1 La 0.49823 0.50177 0.00000 1.00000
  Ce1 Ce 0.30632 0.69368 0.61411 1.00000
  Ce2 Ce 0.69496 0.30504 0.38583 1.00000
  Ce3 Ce 0.12274 0.87726 0.23985 1.00000
  Ce4 Ce 0.87849 0.12151 0.76007 1.00000
  S1 S 0.77608 0.22392 0.55211 1.00000
  S2 S 0.41625 0.58375 0.83580 1.00000
  S3 S 0.22527 0.77473 0.44789 1.00000
  S4 S 0.58445 0.41555 0.16426 1.00000
  S5 S 0.99864 0.00136 0.00044 1.00000
  O1 O 0.15689 0.34311 0.30907 1.00000
  O2 O 0.65689 0.84311 0.30907 1.00000
  O3 O 0.84431 0.65565 0.69092 1.00000
  O4 O 0.34435 0.15569 0.69092 1.00000
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