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TlHg(OsO4)2

Alexandria ALEX

Alex-ID: agm004875180 · Space group: C2/m (#12)

Basic Information

Formula
TlHg(OsO4)2
Alex-ID
agm004875180
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.86
ų
Cell a
6.5908
Å
Cell b
7.0780
Å
Cell c
8.2528
Å
α angle
51.97
°
β angle
66.46
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg(OsO4)2
Tl
1.00 · 8.3%
Hg
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.3057
eV/atom
Corrected total energy
-80.5203
eV
Raw total energy
-74.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.6061
Total magnetisation
1.0277
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Tl(OsO4)2 Hg

Computed at

2023-01-05 04:26:09.250499

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: agm004875180).

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 agm004875180
data_agm004875180
_cell_length_a     6.59084
_cell_length_b     7.07804
_cell_length_c     8.25278
_cell_angle_alpha  51.96773
_cell_angle_beta   66.46495
_cell_angle_gamma  62.25199
_cell_volume       264.85801
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.29472 0.20079 0.20977 1.00000
  Os2 Os 0.70528 0.79921 0.79023 1.00000
  O1 O 0.85242 0.59646 0.69870 1.00000
  O2 O 0.65331 0.62938 0.06399 1.00000
  O3 O 0.14758 0.40354 0.30130 1.00000
  O4 O 0.34669 0.37062 0.93601 1.00000
  O5 O 0.56058 0.99947 0.30060 1.00000
  O6 O 0.43942 0.00053 0.69940 1.00000
  O7 O 0.13935 0.99947 0.30060 1.00000
  O8 O 0.86065 0.00053 0.69940 1.00000
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