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CeSmErSe3

Alexandria ALEX

Alex-ID: agm061522579 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeSmErSe3
Alex-ID
agm061522579
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
300.56
ų
Cell a
7.1784
Å
Cell b
4.0964
Å
Cell c
10.2216
Å
α angle
90.00
°
β angle
90.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmErSe3
Ce
2.00 · 16.7%
Sm
2.00 · 16.7%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.7853
eV/atom
Corrected total energy
-72.8074
eV
Raw total energy
-72.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.0190
Total magnetisation
2.0050
μB

Additional Information

Prototype ID

ABCD3_1020_spg11

Decomposition

SmErSe2 Ce2ErSe3 Sm4ErSe5

Computed at

2024-12-04 11:07:32

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: agm061522579).

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 agm061522579
data_agm061522579
_cell_length_a     7.17838
_cell_length_b     4.09640
_cell_length_c     10.22156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.46947
_cell_angle_gamma  90.00000
_cell_volume       300.56001
_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 0.74907 0.75000 0.49693 1.00000
  Ce2 Ce 0.25093 0.25000 0.50307 1.00000
  Sm1 Sm 0.41761 0.75000 0.83581 1.00000
  Sm2 Sm 0.58239 0.25000 0.16419 1.00000
  Er1 Er 0.08430 0.75000 0.16962 1.00000
  Er2 Er 0.91570 0.25000 0.83038 1.00000
  Se1 Se 0.92247 0.25000 0.32387 1.00000
  Se2 Se 0.07753 0.75000 0.67613 1.00000
  Se3 Se 0.41052 0.75000 0.32694 1.00000
  Se4 Se 0.58948 0.25000 0.67306 1.00000
  Se5 Se 0.23521 0.25000 0.00316 1.00000
  Se6 Se 0.76479 0.75000 0.99684 1.00000
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