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Cs2Hf(AlAs2)2

Alexandria ALEX

Alex-ID: agm024989387 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Hf(AlAs2)2
Alex-ID
agm024989387
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.77
ų
Cell a
7.7723
Å
Cell b
7.7723
Å
Cell c
8.6553
Å
α angle
74.87
°
β angle
105.13
°
γ angle
149.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hf(AlAs2)2
Cs
2.00 · 22.2%
Hf
1.00 · 11.1%
Al
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6336
eV/atom
Corrected total energy
-43.4579
eV
Raw total energy
-43.4579
eV

Electronic Structure

Indirect band gap
0.1660
eV
Direct band gap
0.2306
eV
DOS at Fermi level
0.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

HfAs Cs3Al3As4 HfAs2

Computed at

2024-12-10 10:42:33

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: agm024989387).

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 agm024989387
data_agm024989387
_cell_length_a     7.77234
_cell_length_b     7.77234
_cell_length_c     8.65528
_cell_angle_alpha  74.87275
_cell_angle_beta   105.12725
_cell_angle_gamma  149.85885
_cell_volume       252.77436
_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 0.13120 0.86880 0.04935 1.00000
  Cs2 Cs 0.86880 0.13120 0.95065 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.67026 0.32974 0.47599 1.00000
  Al2 Al 0.32974 0.67026 0.52401 1.00000
  As1 As 0.19557 0.80443 0.65896 1.00000
  As2 As 0.80443 0.19557 0.34104 1.00000
  As3 As 0.51576 0.48424 0.28911 1.00000
  As4 As 0.48424 0.51576 0.71089 1.00000
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