Navigation

HEAS Data Platform · Materials Science Database

Cs2HfAs

Alexandria ALEX

Alex-ID: agm005496988 · Space group: I-42d (#122)

Basic Information

Formula
Cs2HfAs
Alex-ID
agm005496988
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
496.64
ų
Cell a
10.1512
Å
Cell b
10.1512
Å
Cell c
10.1512
Å
α angle
93.69
°
β angle
93.69
°
γ angle
150.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfAs
Cs
4.00 · 50.0%
Hf
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7431
eV/atom
Formation energy
0.2411
eV/atom
Corrected total energy
-30.7029
eV
Raw total energy
-30.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
6.0847
Total magnetisation
1.9515
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

HfAs Cs

Computed at

2023-03-18 08:34:06.200046

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: agm005496988).

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 agm005496988
data_agm005496988
_cell_length_a     10.15120
_cell_length_b     10.15120
_cell_length_c     10.15120
_cell_angle_alpha  93.69096
_cell_angle_beta   93.69096
_cell_angle_gamma  150.60427
_cell_volume       496.64026
_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 0.70613 0.37500 0.83113 1.00000
  Cs2 Cs 0.54387 0.87500 0.16887 1.00000
  Cs3 Cs 0.12500 0.29387 0.66887 1.00000
  Cs4 Cs 0.62500 0.45613 0.33113 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
Get direct link