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Ca2HfS4

Alexandria ALEX

Alex-ID: agm096520799 · Space group: P2/m (#10)

Basic Information

Formula
Ca2HfS4
Alex-ID
agm096520799
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
175.82
ų
Cell a
6.6355
Å
Cell b
3.8015
Å
Cell c
7.0303
Å
α angle
90.00
°
β angle
97.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HfS4
Ca
2.00 · 28.6%
Hf
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-2.0871
eV/atom
Corrected total energy
-45.0774
eV
Raw total energy
-42.4235
eV

Electronic Structure

Indirect band gap
0.4666
eV
Direct band gap
0.4666
eV
DOS at Fermi level
-0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

HfS2 CaS

Computed at

2025-04-11 13:02:18

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: agm096520799).

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 agm096520799
data_agm096520799
_cell_length_a     6.63546
_cell_length_b     3.80147
_cell_length_c     7.03033
_cell_angle_alpha  90.00000
_cell_angle_beta   97.49204
_cell_angle_gamma  90.00000
_cell_volume       175.82230
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  S1 S 0.30226 0.50000 0.65465 1.00000
  S2 S 0.23151 0.00000 0.20986 1.00000
  S3 S 0.76849 0.00000 0.79014 1.00000
  S4 S 0.69774 0.50000 0.34535 1.00000
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