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La3Y2HoSe6

Alexandria ALEX

Alex-ID: agm034164392 · Space group: C2/m (#12)

Basic Information

Formula
La3Y2HoSe6
Alex-ID
agm034164392
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.85
ų
Cell a
9.4157
Å
Cell b
9.4157
Å
Cell c
8.4399
Å
α angle
75.96
°
β angle
104.04
°
γ angle
154.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y2HoSe6
La
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.8829
eV/atom
Corrected total energy
-75.8257
eV
Raw total energy
-75.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
6.3705
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

La2Ho3Se5 La4YSe5 La2Y3Se5

Computed at

2025-01-16 04:53:26

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: agm034164392).

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 agm034164392
data_agm034164392
_cell_length_a     9.41568
_cell_length_b     9.41568
_cell_length_c     8.43989
_cell_angle_alpha  75.95638
_cell_angle_beta   104.04362
_cell_angle_gamma  154.42524
_cell_volume       312.84608
_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 0.00000 1.00000
  La2 La 0.83280 0.16720 0.66677 1.00000
  La3 La 0.16720 0.83280 0.33323 1.00000
  Y1 Y 0.83314 0.16686 0.16656 1.00000
  Y2 Y 0.16686 0.83314 0.83344 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33831 0.66169 0.40743 1.00000
  Se2 Se 0.67054 0.32946 0.07308 1.00000
  Se3 Se 0.66169 0.33831 0.59257 1.00000
  Se4 Se 0.00374 0.99626 0.73788 1.00000
  Se5 Se 0.99626 0.00374 0.26212 1.00000
  Se6 Se 0.32946 0.67054 0.92692 1.00000
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