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Cs2HfBi2

Alexandria ALEX

Alex-ID: agm034158565 · Space group: Ibam (#72)

Basic Information

Formula
Cs2HfBi2
Alex-ID
agm034158565
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
502.17
ų
Cell a
9.7893
Å
Cell b
9.7893
Å
Cell c
9.7893
Å
α angle
135.64
°
β angle
128.67
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfBi2
Cs
4.00 · 40.0%
Hf
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.3137
eV/atom
Corrected total energy
-41.9933
eV
Raw total energy
-41.9933
eV

Electronic Structure

Indirect band gap
0.1987
eV
Direct band gap
0.2458
eV
DOS at Fermi level
0.7300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1250_spg15

Decomposition

Cs5Bi4 Hf2Bi Hf

Computed at

2024-08-25 21:50:25.719766

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: agm034158565).

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 agm034158565
data_agm034158565
_cell_length_a     9.78933
_cell_length_b     9.78933
_cell_length_c     9.78933
_cell_angle_alpha  135.64319
_cell_angle_beta   128.66746
_cell_angle_gamma  70.13535
_cell_volume       502.16658
_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 0.00862 0.85070 0.15792 1.00000
  Cs2 Cs 0.99138 0.14930 0.84208 1.00000
  Cs3 Cs 0.30722 0.64930 0.65792 1.00000
  Cs4 Cs 0.69278 0.35070 0.34208 1.00000
  Hf1 Hf 0.50000 0.25000 0.75000 1.00000
  Hf2 Hf 0.50000 0.75000 0.25000 1.00000
  Bi1 Bi 0.78255 0.60163 0.18092 1.00000
  Bi2 Bi 0.21745 0.39837 0.81908 1.00000
  Bi3 Bi 0.57929 0.89837 0.68092 1.00000
  Bi4 Bi 0.42071 0.10163 0.31908 1.00000
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