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Cs2HfCuTe4

Alexandria ALEX

Alex-ID: agm004769747 · Space group: Fddd (#70)

Basic Information

Formula
Cs2HfCuTe4
Alex-ID
agm004769747
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
694.77
ų
Cell a
6.3203
Å
Cell b
8.4565
Å
Cell c
14.3662
Å
α angle
85.28
°
β angle
77.29
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfCuTe4
Cs
4.00 · 25.0%
Hf
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.7488
eV/atom
Corrected total energy
-68.7664
eV
Raw total energy
-68.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_381_spg70

Decomposition

Cs3Hf2CuTe10 Cs2Hf(CuTe2)2 Cs4HfTe4 CsHfCuTe3

Computed at

2022-07-14 08:42:57.780198

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: agm004769747).

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 agm004769747
data_agm004769747
_cell_length_a     6.32033
_cell_length_b     8.45650
_cell_length_c     14.36620
_cell_angle_alpha  85.28480
_cell_angle_beta   77.29259
_cell_angle_gamma  68.05622
_cell_volume       694.76941
_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 0.17833 0.00000 0.64335 1.00000
  Cs2 Cs 0.82167 0.00000 0.35665 1.00000
  Cs3 Cs 0.57167 0.50000 0.85665 1.00000
  Cs4 Cs 0.92833 0.50000 0.14335 1.00000
  Hf1 Hf 0.75000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.30503 0.80392 0.10865 1.00000
  Te2 Te 0.21759 0.19608 0.89135 1.00000
  Te3 Te 0.89105 0.80392 0.89135 1.00000
  Te4 Te 0.58632 0.19608 0.10865 1.00000
  Te5 Te 0.44497 0.69608 0.39135 1.00000
  Te6 Te 0.53241 0.30392 0.60865 1.00000
  Te7 Te 0.85895 0.69608 0.60865 1.00000
  Te8 Te 0.16368 0.30392 0.39135 1.00000
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