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Cs2HfGe

Alexandria ALEX

Alex-ID: agm005490303 · Space group: I-42d (#122)

Basic Information

Formula
Cs2HfGe
Alex-ID
agm005490303
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
540.07
ų
Cell a
10.5217
Å
Cell b
10.5217
Å
Cell c
10.5217
Å
α angle
93.49
°
β angle
93.49
°
γ angle
151.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfGe
Cs
4.00 · 50.0%
Hf
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9418
eV/atom
Formation energy
0.5996
eV/atom
Corrected total energy
-27.7703
eV
Raw total energy
-27.7703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
5.3981
Total magnetisation
0.3586
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Hf5Ge4 Cs CsGe

Computed at

2023-03-18 23:05:56.840137

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: agm005490303).

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 agm005490303
data_agm005490303
_cell_length_a     10.52173
_cell_length_b     10.52173
_cell_length_c     10.52173
_cell_angle_alpha  93.49409
_cell_angle_beta   93.49409
_cell_angle_gamma  151.41507
_cell_volume       540.07365
_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 0.69336 0.37500 0.81836 1.00000
  Cs2 Cs 0.55664 0.87500 0.18164 1.00000
  Cs3 Cs 0.12500 0.30664 0.68164 1.00000
  Cs4 Cs 0.62500 0.44336 0.31836 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
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