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CsHf(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787613 · Space group: I222 (#23)

Basic Information

Formula
CsHf(CuSe2)2
Alex-ID
agm004787613
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
270.59
ų
Cell a
6.1785
Å
Cell b
7.3077
Å
Cell c
7.3077
Å
α angle
77.12
°
β angle
64.99
°
γ angle
64.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHf(CuSe2)2
Cs
1.00 · 12.5%
Hf
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-0.6809
eV/atom
Corrected total energy
-38.5390
eV
Raw total energy
-38.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7432
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

Cs2Hf3(CuSe4)2 Cs(CuSe)3 CuSe

Computed at

2022-07-13 14:38:37.343300

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: agm004787613).

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 agm004787613
data_agm004787613
_cell_length_a     6.17846
_cell_length_b     7.30767
_cell_length_c     7.30767
_cell_angle_alpha  77.11816
_cell_angle_beta   64.99244
_cell_angle_gamma  64.99244
_cell_volume       270.58568
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.12508 0.37492 0.37492 1.00000
  Cu2 Cu 0.87492 0.62508 0.62508 1.00000
  Se1 Se 0.42710 0.17992 0.51282 1.00000
  Se2 Se 0.11985 0.82008 0.48718 1.00000
  Se3 Se 0.88015 0.51282 0.17992 1.00000
  Se4 Se 0.57290 0.48718 0.82008 1.00000
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