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Ho3TlOs

Alexandria ALEX

Alex-ID: agm005802407 · Space group: Fmmm (#69)

Basic Information

Formula
Ho3TlOs
Alex-ID
agm005802407
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
257.63
ų
Cell a
5.8177
Å
Cell b
5.8177
Å
Cell c
8.8198
Å
α angle
101.99
°
β angle
101.99
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlOs
Ho
6.00 · 60.0%
Tl
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-57.7812
eV
Raw total energy
-57.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
5.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Ho5TlOs2 Ho5Tl4 HoOs2

Computed at

2023-07-04 05:27:57.224725

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: agm005802407).

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 agm005802407
data_agm005802407
_cell_length_a     5.81775
_cell_length_b     5.81774
_cell_length_c     8.81978
_cell_angle_alpha  101.99484
_cell_angle_beta   101.99121
_cell_angle_gamma  111.71357
_cell_volume       257.62805
_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
  Ho1 Ho 0.29862 0.79863 0.09724 1.00000
  Ho2 Ho 0.70138 0.20137 0.90276 1.00000
  Ho3 Ho 0.07497 0.19684 0.27181 1.00000
  Ho4 Ho 0.92503 0.80316 0.72819 1.00000
  Ho5 Ho 0.69682 0.57503 0.27185 1.00000
  Ho6 Ho 0.30318 0.42497 0.72815 1.00000
  Tl1 Tl 0.71742 0.21742 0.50000 1.00000
  Tl2 Tl 0.28258 0.78258 0.50000 1.00000
  Os1 Os 0.25001 0.25001 0.00000 1.00000
  Os2 Os 0.74999 0.74999 1.00000 1.00000
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