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Ce4ErSe6

Alexandria ALEX

Alex-ID: agm006059631 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ce4ErSe6
Alex-ID
agm006059631
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
576.44
ų
Cell a
8.3232
Å
Cell b
8.3232
Å
Cell c
8.3232
Å
α angle
89.21
°
β angle
89.21
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ErSe6
Ce
8.00 · 36.4%
Er
2.00 · 9.1%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-1.7063
eV/atom
Corrected total energy
-136.0222
eV
Raw total energy
-136.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
58.6731
Total magnetisation
10.8453
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

Ce3Se4 Er2Se3 CeSe

Computed at

2023-10-08 15:33:36

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: agm006059631).

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 agm006059631
data_agm006059631
_cell_length_a     8.32323
_cell_length_b     8.32323
_cell_length_c     8.32323
_cell_angle_alpha  89.21120
_cell_angle_beta   89.21119
_cell_angle_gamma  90.78881
_cell_volume       576.43590
_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 0.36609 0.13391 0.25000 1.00000
  Ce2 Ce 0.86609 0.25000 0.36609 1.00000
  Ce3 Ce 0.25000 0.63391 0.13391 1.00000
  Ce4 Ce 0.25000 0.25000 0.75000 1.00000
  Ce5 Ce 0.75000 0.75000 0.25000 1.00000
  Ce6 Ce 0.75000 0.36609 0.86609 1.00000
  Ce7 Ce 0.13391 0.75000 0.63391 1.00000
  Ce8 Ce 0.63391 0.86609 0.75000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68297 0.06024 0.08396 1.00000
  Se2 Se 0.08396 0.31703 0.06024 1.00000
  Se3 Se 0.58396 0.43976 0.18297 1.00000
  Se4 Se 0.93976 0.08396 0.68297 1.00000
  Se5 Se 0.56024 0.18297 0.58396 1.00000
  Se6 Se 0.18297 0.41604 0.43976 1.00000
  Se7 Se 0.81703 0.58396 0.56024 1.00000
  Se8 Se 0.43976 0.81703 0.41604 1.00000
  Se9 Se 0.06024 0.91604 0.31703 1.00000
  Se10 Se 0.41604 0.56024 0.81703 1.00000
  Se11 Se 0.91604 0.68297 0.93976 1.00000
  Se12 Se 0.31703 0.93976 0.91604 1.00000
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