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CeSm3(ErSe3)2

Alexandria ALEX

Alex-ID: agm033998595 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3(ErSe3)2
Alex-ID
agm033998595
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.73
ų
Cell a
9.2437
Å
Cell b
9.2437
Å
Cell c
8.3036
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3(ErSe3)2
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.7781
eV/atom
Corrected total energy
-71.5114
eV
Raw total energy
-71.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.8597
Total magnetisation
0.9238
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmErSe2 Ce2ErSe3 Sm4ErSe5

Computed at

2024-12-06 06:01:54

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: agm033998595).

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 agm033998595
data_agm033998595
_cell_length_a     9.24373
_cell_length_b     9.24373
_cell_length_c     8.30355
_cell_angle_alpha  77.02178
_cell_angle_beta   102.97822
_cell_angle_gamma  154.27042
_cell_volume       299.73100
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83651 0.16349 0.66580 1.00000
  Sm3 Sm 0.16349 0.83651 0.33420 1.00000
  Er1 Er 0.83484 0.16516 0.17099 1.00000
  Er2 Er 0.16516 0.83484 0.82901 1.00000
  Se1 Se 0.33094 0.66906 0.40719 1.00000
  Se2 Se 0.67038 0.32962 0.07586 1.00000
  Se3 Se 0.66906 0.33094 0.59281 1.00000
  Se4 Se 0.00392 0.99608 0.75408 1.00000
  Se5 Se 0.99608 0.00392 0.24592 1.00000
  Se6 Se 0.32962 0.67038 0.92414 1.00000
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