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Sm3Ho(ErSe2)4

Alexandria ALEX

Alex-ID: agm044166507 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm3Ho(ErSe2)4
Alex-ID
agm044166507
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
387.62
ų
Cell a
8.2399
Å
Cell b
8.2399
Å
Cell c
8.2399
Å
α angle
59.12
°
β angle
59.12
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho(ErSe2)4
Sm
3.00 · 18.8%
Ho
1.00 · 6.3%
Er
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.7369
eV/atom
Corrected total energy
-92.7165
eV
Raw total energy
-92.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HoEr4Se5 Ho4ErSe5 SmErSe2

Computed at

2025-04-01 19:35:31

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: agm044166507).

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 agm044166507
data_agm044166507
_cell_length_a     8.23992
_cell_length_b     8.23992
_cell_length_c     8.23992
_cell_angle_alpha  59.11579
_cell_angle_beta   59.11579
_cell_angle_gamma  59.11579
_cell_volume       387.62485
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75088 0.25808 0.75088 1.00000
  Se2 Se 0.75088 0.75088 0.25808 1.00000
  Se3 Se 0.74547 0.74547 0.74547 1.00000
  Se4 Se 0.25808 0.75088 0.75088 1.00000
  Se5 Se 0.74192 0.24912 0.24912 1.00000
  Se6 Se 0.25453 0.25453 0.25453 1.00000
  Se7 Se 0.24912 0.24912 0.74192 1.00000
  Se8 Se 0.24912 0.74192 0.24912 1.00000
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