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CuP(HSe2)2

Alexandria ALEX

Alex-ID: agm004786342 · Space group: P1 (#1)

Basic Information

Formula
CuP(HSe2)2
Alex-ID
agm004786342
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.68
ų
Cell a
6.0203
Å
Cell b
5.7828
Å
Cell c
6.6484
Å
α angle
115.41
°
β angle
118.55
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuP(HSe2)2
Cu
1.00 · 12.5%
P
1.00 · 12.5%
H
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.0593
eV/atom
Corrected total energy
-30.4862
eV
Raw total energy
-30.4862
eV

Electronic Structure

Indirect band gap
1.3335
eV
Direct band gap
1.3943
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_501_spg1

Decomposition

Cu2PSe4 PSe Se H2Se

Computed at

2022-07-14 08:52:56.580686

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: agm004786342).

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 agm004786342
data_agm004786342
_cell_length_a     6.02030
_cell_length_b     5.78276
_cell_length_c     6.64841
_cell_angle_alpha  115.40772
_cell_angle_beta   118.55270
_cell_angle_gamma  91.49151
_cell_volume       175.67992
_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
  Cu1 Cu 0.94156 0.46227 0.96486 1.00000
  P1 P 0.67814 0.70831 0.45887 1.00000
  H1 H 0.55234 0.19496 0.03305 1.00000
  H2 H 0.43938 0.25595 0.45326 1.00000
  Se1 Se 0.56103 0.54821 0.67676 1.00000
  Se2 Se 0.82936 0.37632 0.24191 1.00000
  Se3 Se 0.35002 0.79377 0.18227 1.00000
  Se4 Se 0.03521 0.04727 0.76311 1.00000
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