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YHo3Os

Alexandria ALEX

Alex-ID: agm005804582 · Space group: C2/m (#12)

Basic Information

Formula
YHo3Os
Alex-ID
agm005804582
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.22
ų
Cell a
3.5829
Å
Cell b
9.5166
Å
Cell c
8.8228
Å
α angle
105.61
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3Os
Y
2.00 · 20.0%
Ho
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-62.6497
eV
Raw total energy
-62.6497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.8130
Total magnetisation
0.8810
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

YHo2Os Y15Ho Ho3Os

Computed at

2023-07-06 04:50:20.103430

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: agm005804582).

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 agm005804582
data_agm005804582
_cell_length_a     3.58286
_cell_length_b     9.51659
_cell_length_c     8.82279
_cell_angle_alpha  105.60756
_cell_angle_beta   101.71514
_cell_angle_gamma  90.00000
_cell_volume       283.22344
_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 0.69258 0.30770 0.38515 1.00000
  Y2 Y 0.30742 0.69230 0.61485 1.00000
  Ho1 Ho 0.00140 0.17594 0.00279 1.00000
  Ho2 Ho 0.99860 0.82406 0.99721 1.00000
  Ho3 Ho 0.31489 0.12943 0.62977 1.00000
  Ho4 Ho 0.68511 0.87057 0.37023 1.00000
  Ho5 Ho 0.09833 0.54051 0.19666 1.00000
  Ho6 Ho 0.90167 0.45949 0.80334 1.00000
  Os1 Os 0.86294 0.93602 0.72588 1.00000
  Os2 Os 0.13706 0.06398 0.27412 1.00000
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