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CeErPuSe3

Alexandria ALEX

Alex-ID: agm063000407 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CeErPuSe3
Alex-ID
agm063000407
Elements
4
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
299.07
ų
Cell a
4.1151
Å
Cell b
5.8456
Å
Cell c
12.4327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErPuSe3
Ce
2.00 · 16.7%
Er
2.00 · 16.7%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.6868
eV/atom
Corrected total energy
-90.8425
eV
Raw total energy
-90.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
27.9697
Total magnetisation
13.7225
μB

Additional Information

Prototype ID

ABCD3_618_spg11

Decomposition

ErPu3Se4 Er3Pu5Se8 Ce2ErSe3

Computed at

2025-01-21 21:58:25

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: agm063000407).

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 agm063000407
data_agm063000407
_cell_length_a     4.11511
_cell_length_b     5.84562
_cell_length_c     12.43265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.07202
_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 0.00000 0.00000 0.75036 1.00000
  Ce2 Ce 0.50000 0.50000 0.24964 1.00000
  Er1 Er 0.00000 0.00000 0.08558 1.00000
  Er2 Er 0.50000 0.50000 0.91442 1.00000
  Pu1 Pu 0.00000 0.00000 0.41199 1.00000
  Pu2 Pu 0.50000 0.50000 0.58801 1.00000
  Se1 Se 0.00000 0.50000 0.42146 1.00000
  Se2 Se 0.50000 0.00000 0.57854 1.00000
  Se3 Se 0.50000 0.00000 0.92519 1.00000
  Se4 Se 0.00000 0.50000 0.07481 1.00000
  Se5 Se 0.00000 0.50000 0.75562 1.00000
  Se6 Se 0.50000 0.00000 0.24438 1.00000
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