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Ce2PrThSe4

Alexandria ALEX

Alex-ID: agm030332048 · Space group: Imma (#74)

Basic Information

Formula
Ce2PrThSe4
Alex-ID
agm030332048
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
423.58
ų
Cell a
8.4295
Å
Cell b
8.4295
Å
Cell c
8.4295
Å
α angle
120.04
°
β angle
119.95
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrThSe4
Ce
4.00 · 25.0%
Pr
2.00 · 12.5%
Th
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.7564
eV/atom
Corrected total energy
-104.1747
eV
Raw total energy
-104.1747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
26.8453
Total magnetisation
3.3147
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce3PrSe4 CeThSe2 Ce2Pr3Se5

Computed at

2025-01-07 00:12:32

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: agm030332048).

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 agm030332048
data_agm030332048
_cell_length_a     8.42954
_cell_length_b     8.42954
_cell_length_c     8.42954
_cell_angle_alpha  120.03640
_cell_angle_beta   119.95130
_cell_angle_gamma  90.01067
_cell_volume       423.58090
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.74741 0.24870 0.49871 1.00000
  Se2 Se 0.24999 0.24870 0.00129 1.00000
  Se3 Se 0.75001 0.75130 0.99871 1.00000
  Se4 Se 0.25259 0.75130 0.50129 1.00000
  Se5 Se 0.25046 0.24739 0.49693 1.00000
  Se6 Se 0.25046 0.75353 0.00307 1.00000
  Se7 Se 0.74954 0.24647 0.99693 1.00000
  Se8 Se 0.74954 0.75261 0.50307 1.00000
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