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La3Y(ErSe3)2

Alexandria ALEX

Alex-ID: agm034882453 · Space group: C2/m (#12)

Basic Information

Formula
La3Y(ErSe3)2
Alex-ID
agm034882453
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.63
ų
Cell a
9.3477
Å
Cell b
9.3477
Å
Cell c
8.4293
Å
α angle
77.45
°
β angle
102.55
°
γ angle
154.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y(ErSe3)2
La
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.8614
eV/atom
Corrected total energy
-73.6512
eV
Raw total energy
-73.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
6.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

LaErSe2 La4YSe5 La2Y3Se5

Computed at

2025-02-06 13:58:21

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: agm034882453).

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 agm034882453
data_agm034882453
_cell_length_a     9.34775
_cell_length_b     9.34775
_cell_length_c     8.42928
_cell_angle_alpha  77.45386
_cell_angle_beta   102.54614
_cell_angle_gamma  154.36664
_cell_volume       310.63359
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83750 0.16250 0.66573 1.00000
  La3 La 0.16250 0.83750 0.33427 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16845 0.83155 0.83324 1.00000
  Er2 Er 0.83155 0.16845 0.16676 1.00000
  Se1 Se 0.66718 0.33282 0.06964 1.00000
  Se2 Se 0.33081 0.66919 0.39850 1.00000
  Se3 Se 0.33282 0.66718 0.93036 1.00000
  Se4 Se 0.99167 0.00833 0.23318 1.00000
  Se5 Se 0.00833 0.99167 0.76682 1.00000
  Se6 Se 0.66919 0.33081 0.60150 1.00000
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