Navigation

HEAS Data Platform · Materials Science Database

Cs3Ac3HfTe8

Alexandria ALEX

Alex-ID: agm004699731 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Ac3HfTe8
Alex-ID
agm004699731
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
709.83
ų
Cell a
9.4442
Å
Cell b
9.4467
Å
Cell c
10.6876
Å
α angle
116.27
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ac3HfTe8
Cs
3.00 · 20.0%
Ac
3.00 · 20.0%
Hf
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-1.3343
eV/atom
Corrected total energy
-69.9965
eV
Raw total energy
-69.9965
eV

Electronic Structure

Indirect band gap
1.2721
eV
Direct band gap
1.2721
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs(HfTe2)4 AcTe2 CsAcTe2

Computed at

2023-02-24 11:02:15.315275

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: agm004699731).

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 agm004699731
data_agm004699731
_cell_length_a     9.44418
_cell_length_b     9.44674
_cell_length_c     10.68758
_cell_angle_alpha  116.27371
_cell_angle_beta   89.99970
_cell_angle_gamma  119.99121
_cell_volume       709.82949
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26480 0.52960 0.29463 1.00000
  Te2 Te 0.73520 0.47040 0.70537 1.00000
  Te3 Te 0.78964 0.57929 0.31472 1.00000
  Te4 Te 0.21036 0.42071 0.68528 1.00000
  Te5 Te 0.78968 0.02479 0.31472 1.00000
  Te6 Te 0.21032 0.97521 0.68528 1.00000
  Te7 Te 0.23512 0.02479 0.31472 1.00000
  Te8 Te 0.76488 0.97521 0.68528 1.00000
Get direct link