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LaCe3(PrSe3)2

Alexandria ALEX

Alex-ID: agm032106517 · Space group: C2/m (#12)

Basic Information

Formula
LaCe3(PrSe3)2
Alex-ID
agm032106517
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.64
ų
Cell a
9.5075
Å
Cell b
9.5075
Å
Cell c
8.4992
Å
α angle
76.74
°
β angle
103.26
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(PrSe3)2
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.8587
eV/atom
Corrected total energy
-75.5445
eV
Raw total energy
-75.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.4426
Total magnetisation
3.0060
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3PrSe4 Ce2Pr3Se5 La2PrSe3

Computed at

2024-12-06 05:43:25

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: agm032106517).

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 agm032106517
data_agm032106517
_cell_length_a     9.50752
_cell_length_b     9.50752
_cell_length_c     8.49922
_cell_angle_alpha  76.74397
_cell_angle_beta   103.25603
_cell_angle_gamma  154.22993
_cell_volume       324.64124
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16670 0.83330 0.83286 1.00000
  Ce3 Ce 0.83330 0.16670 0.16714 1.00000
  Pr1 Pr 0.16724 0.83276 0.33384 1.00000
  Pr2 Pr 0.83276 0.16724 0.66616 1.00000
  Se1 Se 0.66836 0.33164 0.08101 1.00000
  Se2 Se 0.33455 0.66545 0.41420 1.00000
  Se3 Se 0.33164 0.66836 0.91899 1.00000
  Se4 Se 0.00063 0.99937 0.74579 1.00000
  Se5 Se 0.99937 0.00063 0.25421 1.00000
  Se6 Se 0.66545 0.33455 0.58580 1.00000
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