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TlFeH6Os

Alexandria ALEX

Alex-ID: agm006909641 · Space group: P312 (#149)

Basic Information

Formula
TlFeH6Os
Alex-ID
agm006909641
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
101.47
ų
Cell a
4.4643
Å
Cell b
4.4643
Å
Cell c
5.8793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeH6Os
Tl
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
0.1431
eV/atom
Corrected total energy
-40.2091
eV
Raw total energy
-40.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5817
Total magnetisation
3.1403
μB

Additional Information

Prototype ID

ABCD6_636_spg5

Decomposition

TlH4 FeH H2 Os

Computed at

2024-01-28 00:08:09.883238

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: agm006909641).

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 agm006909641
data_agm006909641
_cell_length_a     4.46427
_cell_length_b     4.46427
_cell_length_c     5.87930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.47469
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.50000 1.00000
  H1 H 0.41388 0.40210 0.30754 1.00000
  H2 H 0.41388 0.01178 0.69246 1.00000
  H3 H 0.98822 0.40210 0.69246 1.00000
  H4 H 0.59790 0.58612 0.69246 1.00000
  H5 H 0.98822 0.58612 0.30754 1.00000
  H6 H 0.59790 0.01178 0.30754 1.00000
  Os1 Os 0.66667 0.33333 0.50000 1.00000
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