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Cs2HfAlTe5

Alexandria ALEX

Alex-ID: agm005160776 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2HfAlTe5
Alex-ID
agm005160776
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
783.35
ų
Cell a
4.0722
Å
Cell b
11.8558
Å
Cell c
16.4699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfAlTe5
Cs
4.00 · 22.2%
Hf
2.00 · 11.1%
Al
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.7787
eV/atom
Corrected total energy
-76.2579
eV
Raw total energy
-76.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4087
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Cs(HfTe2)4 Cs2HfTe3 Cs4Hf3Te14 CsAlTe2

Computed at

2023-01-06 15:54:54.877657

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: agm005160776).

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 agm005160776
data_agm005160776
_cell_length_a     4.07224
_cell_length_b     11.85580
_cell_length_c     16.46994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.88902
_cell_volume       783.34797
_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 0.87606 0.75213 0.81827 1.00000
  Cs2 Cs 0.14040 0.28080 0.69159 1.00000
  Cs3 Cs 0.12394 0.24787 0.31827 1.00000
  Cs4 Cs 0.85960 0.71920 0.19159 1.00000
  Hf1 Hf 0.79765 0.59530 0.52602 1.00000
  Hf2 Hf 0.20235 0.40470 0.02602 1.00000
  Al1 Al 0.58034 0.16068 0.92460 1.00000
  Al2 Al 0.41966 0.83932 0.42460 1.00000
  Te1 Te 0.32073 0.64146 0.00125 1.00000
  Te2 Te 0.69270 0.38540 0.89405 1.00000
  Te3 Te 0.51746 0.03492 0.79480 1.00000
  Te4 Te 0.30226 0.60452 0.64624 1.00000
  Te5 Te 0.93008 0.86016 0.52715 1.00000
  Te6 Te 0.67927 0.35854 0.50125 1.00000
  Te7 Te 0.30730 0.61460 0.39405 1.00000
  Te8 Te 0.48254 0.96508 0.29480 1.00000
  Te9 Te 0.69774 0.39548 0.14624 1.00000
  Te10 Te 0.06992 0.13984 0.02715 1.00000
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