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Cs2HgB

Alexandria ALEX

Alex-ID: agm005497868 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Cs2HgB
Alex-ID
agm005497868
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
411.57
ų
Cell a
10.0671
Å
Cell b
10.0671
Å
Cell c
10.0671
Å
α angle
92.55
°
β angle
92.55
°
γ angle
155.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgB
Cs
4.00 · 50.0%
Hg
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5675
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-13.9091
eV
Raw total energy
-13.9091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.4644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1065_spg122

Decomposition

Cs2Hg B

Computed at

2023-03-18 08:57:55.877788

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: agm005497868).

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 agm005497868
data_agm005497868
_cell_length_a     10.06708
_cell_length_b     10.06708
_cell_length_c     10.06708
_cell_angle_alpha  92.55424
_cell_angle_beta   92.55424
_cell_angle_gamma  155.62581
_cell_volume       411.56592
_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 0.62500 0.32608 0.20108 1.00000
  Cs2 Cs 0.12500 0.42392 0.79892 1.00000
  Cs3 Cs 0.67392 0.87500 0.29892 1.00000
  Cs4 Cs 0.57608 0.37500 0.70108 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.75000 0.25000 0.50000 1.00000
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