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CePr2Se3

Alexandria ALEX

Alex-ID: agm048460819 · Space group: P2_1/m (#11)

Basic Information

Formula
CePr2Se3
Alex-ID
agm048460819
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.64
ų
Cell a
7.3843
Å
Cell b
4.2280
Å
Cell c
10.3985
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Se3
Ce
2.00 · 16.7%
Pr
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.8372
eV/atom
Corrected total energy
-73.9936
eV
Raw total energy
-73.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.6654
Total magnetisation
1.9924
μB

Additional Information

Prototype ID

AB2C3_218_spg10

Decomposition

Ce2Pr3Se5 CePr4Se5

Computed at

2025-01-01 05:44:51

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: agm048460819).

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 agm048460819
data_agm048460819
_cell_length_a     7.38431
_cell_length_b     4.22801
_cell_length_c     10.39850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.43088
_cell_angle_gamma  90.00000
_cell_volume       324.64170
_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 0.41708 0.75000 0.83397 1.00000
  Ce2 Ce 0.58292 0.25000 0.16603 1.00000
  Pr1 Pr 0.08378 0.75000 0.16388 1.00000
  Pr2 Pr 0.91622 0.25000 0.83612 1.00000
  Pr3 Pr 0.74928 0.75000 0.50369 1.00000
  Pr4 Pr 0.25072 0.25000 0.49631 1.00000
  Se1 Se 0.91276 0.25000 0.33214 1.00000
  Se2 Se 0.08724 0.75000 0.66786 1.00000
  Se3 Se 0.42014 0.75000 0.33026 1.00000
  Se4 Se 0.57986 0.25000 0.66974 1.00000
  Se5 Se 0.25510 0.25000 0.99845 1.00000
  Se6 Se 0.74490 0.75000 0.00155 1.00000
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