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TlH10Os3

Alexandria ALEX

Alex-ID: agm006405069 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TlH10Os3
Alex-ID
agm006405069
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
213.55
ų
Cell a
6.7092
Å
Cell b
6.7092
Å
Cell c
6.7092
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH10Os3
H
20.00 · 71.4%
Tl
2.00 · 7.1%
Os
6.00 · 21.4%

Energy & Stability

Energy above hull
0.4187
eV/atom
Formation energy
0.4021
eV/atom
Corrected total energy
-125.6457
eV
Raw total energy
-125.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
14.7184
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

TlH4 H2 Os

Computed at

2023-12-20 13:10:30

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: agm006405069).

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 agm006405069
data_agm006405069
_cell_length_a     6.70923
_cell_length_b     6.70923
_cell_length_c     6.70922
_cell_angle_alpha  59.99990
_cell_angle_beta   59.99993
_cell_angle_gamma  60.00000
_cell_volume       213.55105
_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
  H1 H 0.00000 0.00000 0.32191 1.00000
  H2 H 1.00000 0.32191 0.00000 1.00000
  H3 H 0.32191 0.00000 0.00000 1.00000
  H4 H 0.67809 0.32191 0.00000 1.00000
  H5 H 0.39284 0.39284 0.39284 1.00000
  H6 H 0.17851 0.60716 0.60716 1.00000
  H7 H 0.39284 0.82149 0.39284 1.00000
  H8 H 0.67809 0.00000 0.32191 1.00000
  H9 H 0.39284 0.39284 0.82149 1.00000
  H10 H 0.82149 0.39284 0.39284 1.00000
  H11 H 0.60716 0.60716 0.17851 1.00000
  H12 H 1.00000 1.00000 0.67809 1.00000
  H13 H 0.32191 0.67809 1.00000 1.00000
  H14 H 0.00000 0.67809 0.32191 1.00000
  H15 H 1.00000 0.32191 0.67809 1.00000
  H16 H 0.67809 0.00000 0.00000 1.00000
  H17 H 0.60716 0.60716 0.60716 1.00000
  H18 H 0.00000 0.67809 1.00000 1.00000
  H19 H 0.60716 0.17851 0.60716 1.00000
  H20 H 0.32191 1.00000 0.67809 1.00000
  Tl1 Tl 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.75000 0.75000 0.75000 1.00000
  Os1 Os 0.73611 0.73611 0.26390 1.00000
  Os2 Os 0.73611 0.26390 0.73610 1.00000
  Os3 Os 0.26390 0.73611 0.73610 1.00000
  Os4 Os 0.26389 0.26389 0.73610 1.00000
  Os5 Os 0.73610 0.26389 0.26389 1.00000
  Os6 Os 0.26389 0.73610 0.26389 1.00000
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