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Y2Ho2Se5

Alexandria ALEX

Alex-ID: agm009766436 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Ho2Se5
Alex-ID
agm009766436
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.29
ų
Cell a
7.0163
Å
Cell b
7.0163
Å
Cell c
10.0077
Å
α angle
61.43
°
β angle
61.43
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2Se5
Y
2.00 · 22.2%
Ho
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.8472
eV/atom
Corrected total energy
-56.1607
eV
Raw total energy
-56.1607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
3.4507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_328_spg12

Decomposition

Y2(HoSe2)3 Ho3Se4 Y5Se6

Computed at

2024-04-10 16:17:51.507323

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: agm009766436).

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 agm009766436
data_agm009766436
_cell_length_a     7.01629
_cell_length_b     7.01629
_cell_length_c     10.00772
_cell_angle_alpha  61.42933
_cell_angle_beta   61.42933
_cell_angle_gamma  33.78575
_cell_volume       237.29040
_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
  Y1 Y 0.20495 0.20495 0.69318 1.00000
  Y2 Y 0.79505 0.79505 0.30682 1.00000
  Ho1 Ho 0.59828 0.59828 0.10194 1.00000
  Ho2 Ho 0.40172 0.40172 0.89806 1.00000
  Se1 Se 0.40040 0.40040 0.39616 1.00000
  Se2 Se 0.59960 0.59960 0.60384 1.00000
  Se3 Se 0.19680 0.19680 0.20085 1.00000
  Se4 Se 0.80320 0.80320 0.79915 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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