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Ac2Hf2S7

Alexandria ALEX

Alex-ID: agm005572082 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ac2Hf2S7
Alex-ID
agm005572082
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
567.54
ų
Cell a
9.2933
Å
Cell b
9.2933
Å
Cell c
9.2933
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Hf2S7
Ac
4.00 · 18.2%
Hf
4.00 · 18.2%
S
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.2485
eV/atom
Corrected total energy
-163.4992
eV
Raw total energy
-154.2107
eV

Electronic Structure

Indirect band gap
1.9048
eV
Direct band gap
1.9048
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

Ac2HfS5 HfS2

Computed at

2023-06-05 02:47:50.664910

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: agm005572082).

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 agm005572082
data_agm005572082
_cell_length_a     9.29332
_cell_length_b     9.29332
_cell_length_c     9.29332
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       567.54238
_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
  Ac1 Ac 0.62500 0.62500 0.62500 1.00000
  Ac2 Ac 0.62500 0.62500 0.12500 1.00000
  Ac3 Ac 0.62500 0.12500 0.62500 1.00000
  Ac4 Ac 0.12500 0.62500 0.62500 1.00000
  Hf1 Hf 0.62500 0.12500 0.12500 1.00000
  Hf2 Hf 0.12500 0.62500 0.12500 1.00000
  Hf3 Hf 0.12500 0.12500 0.62500 1.00000
  Hf4 Hf 0.12500 0.12500 0.12500 1.00000
  S1 S 0.20486 0.20486 0.79514 1.00000
  S2 S 0.20486 0.79514 0.20486 1.00000
  S3 S 0.45486 0.04514 0.45486 1.00000
  S4 S 0.45486 0.45486 0.04514 1.00000
  S5 S 0.75000 0.75000 0.75000 1.00000
  S6 S 0.79514 0.20486 0.20486 1.00000
  S7 S 0.45486 0.04514 0.04514 1.00000
  S8 S 0.04514 0.45486 0.45486 1.00000
  S9 S 0.04514 0.04514 0.45486 1.00000
  S10 S 0.04514 0.45486 0.04514 1.00000
  S11 S 0.20486 0.79514 0.79514 1.00000
  S12 S 0.50000 0.50000 0.50000 1.00000
  S13 S 0.79514 0.20486 0.79514 1.00000
  S14 S 0.79514 0.79514 0.20486 1.00000
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