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CeSm2ErS4

Alexandria ALEX

Alex-ID: agm032147095 · Space group: Imma (#74)

Basic Information

Formula
CeSm2ErS4
Alex-ID
agm032147095
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
355.67
ų
Cell a
7.9524
Å
Cell b
7.9524
Å
Cell c
7.9524
Å
α angle
120.11
°
β angle
119.87
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2ErS4
Ce
2.00 · 12.5%
Sm
4.00 · 25.0%
Er
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.3450
eV/atom
Corrected total energy
-110.4269
eV
Raw total energy
-105.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
14.0011
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeSm4S5 CeEr2S3

Computed at

2025-03-24 11:01:14

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: agm032147095).

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 agm032147095
data_agm032147095
_cell_length_a     7.95239
_cell_length_b     7.95239
_cell_length_c     7.95239
_cell_angle_alpha  120.11150
_cell_angle_beta   119.86555
_cell_angle_gamma  90.02000
_cell_volume       355.67339
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  S1 S 0.25918 0.74993 0.50926 1.00000
  S2 S 0.74067 0.74993 0.99074 1.00000
  S3 S 0.25933 0.25007 0.00926 1.00000
  S4 S 0.74082 0.25007 0.49074 1.00000
  S5 S 0.74532 0.74473 0.49941 1.00000
  S6 S 0.74532 0.24592 0.00059 1.00000
  S7 S 0.25468 0.75408 0.99941 1.00000
  S8 S 0.25468 0.25527 0.50059 1.00000
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