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Cs2TaHg

Alexandria ALEX

Alex-ID: agm005497154 · Space group: I-42d (#122)

Basic Information

Formula
Cs2TaHg
Alex-ID
agm005497154
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
363.97
ų
Cell a
8.0714
Å
Cell b
8.0714
Å
Cell c
8.0714
Å
α angle
100.18
°
β angle
100.18
°
γ angle
130.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaHg
Cs
4.00 · 50.0%
Ta
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4820
eV/atom
Formation energy
1.3637
eV/atom
Corrected total energy
-16.9433
eV
Raw total energy
-16.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.4416
Total magnetisation
9.4649
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs2Hg Ta

Computed at

2023-03-18 19:55:25.781360

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: agm005497154).

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 agm005497154
data_agm005497154
_cell_length_a     8.07141
_cell_length_b     8.07141
_cell_length_c     8.07141
_cell_angle_alpha  100.17814
_cell_angle_beta   100.17814
_cell_angle_gamma  130.28435
_cell_volume       363.96602
_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
  Cs1 Cs 0.90289 0.37500 0.02789 1.00000
  Cs2 Cs 0.34711 0.87500 0.97211 1.00000
  Cs3 Cs 0.12500 0.09711 0.47211 1.00000
  Cs4 Cs 0.62500 0.65289 0.52789 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
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