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TcHgGeOsW

Alexandria ALEX

Alex-ID: agm002069232 · Space group: Cm (#8)

Basic Information

Formula
TcHgGeOsW
Alex-ID
agm002069232
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.67
ų
Cell a
7.1280
Å
Cell b
3.1828
Å
Cell c
8.8184
Å
α angle
90.00
°
β angle
121.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHgGeOsW
Tc
2.00 · 20.0%
Hg
2.00 · 20.0%
Ge
2.00 · 20.0%
Os
2.00 · 20.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5219
eV/atom
Formation energy
0.4359
eV/atom
Corrected total energy
-74.6953
eV
Raw total energy
-74.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_709_spg8

Decomposition

TcGe W Hg Os3W

Computed at

2021-11-08 23:04:03.877440

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: agm002069232).

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 agm002069232
data_agm002069232
_cell_length_a     7.12798
_cell_length_b     3.18278
_cell_length_c     8.81844
_cell_angle_alpha  90.00000
_cell_angle_beta   121.99364
_cell_angle_gamma  90.00000
_cell_volume       169.67403
_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
  Tc1 Tc 0.45261 0.00000 0.81626 1.00000
  Tc2 Tc 0.45261 0.50000 0.31626 1.00000
  Hg1 Hg 0.18580 0.00000 0.98522 1.00000
  Hg2 Hg 0.18580 0.50000 0.48522 1.00000
  Ge1 Ge 0.79104 0.00000 0.38899 1.00000
  Ge2 Ge 0.79104 0.50000 0.88899 1.00000
  Os1 Os 0.91131 0.00000 0.15343 1.00000
  Os2 Os 0.91131 0.50000 0.65343 1.00000
  W1 W 0.57776 0.00000 0.57892 1.00000
  W2 W 0.57776 0.50000 0.07892 1.00000
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