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Sr2CeSe3

Alexandria ALEX

Alex-ID: agm019841596 · Space group: C2/m (#12)

Basic Information

Formula
Sr2CeSe3
Alex-ID
agm019841596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.85
ų
Cell a
7.5528
Å
Cell b
7.5528
Å
Cell c
7.6121
Å
α angle
80.48
°
β angle
99.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeSe3
Sr
4.00 · 33.3%
Ce
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-1.9112
eV/atom
Corrected total energy
-62.5040
eV
Raw total energy
-62.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
16.6282
Total magnetisation
2.6322
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

CeSe SrSe

Computed at

2025-04-14 08:03:11

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: agm019841596).

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 agm019841596
data_agm019841596
_cell_length_a     7.55278
_cell_length_b     7.55278
_cell_length_c     7.61211
_cell_angle_alpha  80.47535
_cell_angle_beta   99.52465
_cell_angle_gamma  59.99750
_cell_volume       354.85259
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.83505 0.83505 0.50000 1.00000
  Sr4 Sr 0.16495 0.16495 0.50000 1.00000
  Ce1 Ce 0.66694 0.66694 0.00000 1.00000
  Ce2 Ce 0.33306 0.33306 0.00000 1.00000
  Se1 Se 0.74112 0.25888 0.24224 1.00000
  Se2 Se 0.25888 0.74112 0.75776 1.00000
  Se3 Se 0.08131 0.57911 0.24340 1.00000
  Se4 Se 0.42089 0.91869 0.24340 1.00000
  Se5 Se 0.57911 0.08131 0.75660 1.00000
  Se6 Se 0.91869 0.42089 0.75660 1.00000
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