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Ce3Er(TmSe2)4

Alexandria ALEX

Alex-ID: agm047763118 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Er(TmSe2)4
Alex-ID
agm047763118
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.66
ų
Cell a
8.2311
Å
Cell b
8.2311
Å
Cell c
8.2311
Å
α angle
59.15
°
β angle
59.15
°
γ angle
59.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er(TmSe2)4
Ce
3.00 · 18.8%
Er
1.00 · 6.3%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.7315
eV/atom
Corrected total energy
-95.8796
eV
Raw total energy
-95.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.4830
Total magnetisation
2.8570
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce2Tm3Se5 Ce2ErSe3 TmSe

Computed at

2025-02-06 13:48:31

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: agm047763118).

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 agm047763118
data_agm047763118
_cell_length_a     8.23112
_cell_length_b     8.23112
_cell_length_c     8.23112
_cell_angle_alpha  59.14620
_cell_angle_beta   59.14620
_cell_angle_gamma  59.14620
_cell_volume       386.65873
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75090 0.26022 0.75090 1.00000
  Se2 Se 0.75090 0.75090 0.26022 1.00000
  Se3 Se 0.74432 0.74432 0.74432 1.00000
  Se4 Se 0.26022 0.75090 0.75090 1.00000
  Se5 Se 0.73978 0.24910 0.24910 1.00000
  Se6 Se 0.25568 0.25568 0.25568 1.00000
  Se7 Se 0.24910 0.24910 0.73978 1.00000
  Se8 Se 0.24910 0.73978 0.24910 1.00000
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