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Ce2Er3Se2

Alexandria ALEX

Alex-ID: agm008949451 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Er3Se2
Alex-ID
agm008949451
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.63
ų
Cell a
6.2811
Å
Cell b
6.2811
Å
Cell c
8.5336
Å
α angle
70.12
°
β angle
70.12
°
γ angle
35.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er3Se2
Ce
2.00 · 28.6%
Er
3.00 · 42.9%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
-0.8192
eV/atom
Corrected total energy
-38.2719
eV
Raw total energy
-38.2719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
13.9567
Total magnetisation
1.7703
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ce2ErSe3 Ce Er

Computed at

2024-06-27 11:56:39.511678

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: agm008949451).

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 agm008949451
data_agm008949451
_cell_length_a     6.28114
_cell_length_b     6.28114
_cell_length_c     8.53359
_cell_angle_alpha  70.11555
_cell_angle_beta   70.11555
_cell_angle_gamma  35.73070
_cell_volume       183.62681
_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 0.14596 0.14596 0.68955 1.00000
  Ce2 Ce 0.85404 0.85404 0.31045 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.37693 0.37693 0.94944 1.00000
  Er3 Er 0.62307 0.62307 0.05056 1.00000
  Se1 Se 0.16442 0.16442 0.28565 1.00000
  Se2 Se 0.83558 0.83558 0.71435 1.00000
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