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HoCu2As2(SeO2)2

Alexandria ALEX

Alex-ID: agm002229079 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HoCu2As2(SeO2)2
Alex-ID
agm002229079
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.64
ų
Cell a
3.9469
Å
Cell b
3.9469
Å
Cell c
12.5980
Å
α angle
103.35
°
β angle
103.35
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu2As2(SeO2)2
O
4.00 · 36.4%
As
2.00 · 18.2%
Cu
2.00 · 18.2%
Ho
1.00 · 9.1%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.5643
eV/atom
Corrected total energy
-66.2192
eV
Raw total energy
-63.4100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Cu3Se2 Ho2As4O9 Cu3AsSe4 Ho2O3

Computed at

2018-07-15 15:38:35

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: agm002229079).

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 agm002229079
data_agm002229079
_cell_length_a     3.94689
_cell_length_b     3.94690
_cell_length_c     12.59797
_cell_angle_alpha  103.35136
_cell_angle_beta   103.35038
_cell_angle_gamma  89.08471
_cell_volume       185.64196
_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
  O1 O 0.56372 0.02448 0.11107 1.00000
  O2 O 0.97554 0.43627 0.88893 1.00000
  O3 O 0.02443 0.56376 0.11107 1.00000
  O4 O 0.43626 0.97556 0.88893 1.00000
  As1 As 0.28085 0.28085 0.80674 1.00000
  As2 As 0.71913 0.71918 0.19326 1.00000
  Cu1 Cu 0.23814 0.76186 0.50000 1.00000
  Cu2 Cu 0.76191 0.23814 0.50000 1.00000
  Ho1 Ho 0.99999 0.00001 0.00000 1.00000
  Se1 Se 0.83195 0.83194 0.62305 1.00000
  Se2 Se 0.16809 0.16805 0.37695 1.00000
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