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TlH7Os2

Alexandria ALEX

Alex-ID: agm006204201 · Space group: Pm (#6)

Basic Information

Formula
TlH7Os2
Alex-ID
agm006204201
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
85.14
ų
Cell a
2.9552
Å
Cell b
4.1678
Å
Cell c
11.5116
Å
α angle
120.15
°
β angle
62.42
°
γ angle
135.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH7Os2
H
7.00 · 70.0%
Tl
1.00 · 10.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.2195
eV/atom
Corrected total energy
-45.3089
eV
Raw total energy
-45.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
3.2861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_833_spg2

Decomposition

TlH4 H2 Os

Computed at

2024-02-01 10:43:34

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: agm006204201).

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 agm006204201
data_agm006204201
_cell_length_a     2.95525
_cell_length_b     4.16781
_cell_length_c     11.51158
_cell_angle_alpha  120.15177
_cell_angle_beta   62.42218
_cell_angle_gamma  135.14161
_cell_volume       85.14023
_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 0.34728 0.61148 0.24209 1.00000
  H2 H 0.73435 0.10086 0.74956 1.00000
  H3 H 0.57529 0.44828 0.59200 1.00000
  H4 H 0.34948 0.10758 0.23863 1.00000
  H5 H 0.16117 0.81799 0.45776 1.00000
  H6 H 0.19554 0.30727 0.44571 1.00000
  H7 H 0.76913 0.60392 0.75461 1.00000
  Tl1 Tl 0.03160 0.34664 0.99363 1.00000
  Os1 Os 0.30211 0.00539 0.64979 1.00000
  Os2 Os 0.76645 0.70799 0.34437 1.00000
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