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HoAs2HO6

Alexandria ALEX

Alex-ID: agm004975697 · Space group: C2/c (#15)

Basic Information

Formula
HoAs2HO6
Alex-ID
agm004975697
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.65
ų
Cell a
6.7683
Å
Cell b
7.2395
Å
Cell c
7.2395
Å
α angle
93.41
°
β angle
80.49
°
γ angle
80.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAs2HO6
Ho
2.00 · 10.0%
As
4.00 · 20.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
-2.0841
eV/atom
Corrected total energy
-135.4146
eV
Raw total energy
-126.9871
eV

Electronic Structure

Indirect band gap
0.0712
eV
Direct band gap
0.0769
eV
DOS at Fermi level
4.8320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1342_spg15

Decomposition

HoAsO4 As2O3 H2O

Computed at

2022-07-23 18:44:08.916424

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: agm004975697).

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 agm004975697
data_agm004975697
_cell_length_a     6.76827
_cell_length_b     7.23947
_cell_length_c     7.23947
_cell_angle_alpha  93.41429
_cell_angle_beta   80.48508
_cell_angle_gamma  80.48508
_cell_volume       343.65211
_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
  Ho1 Ho 0.25000 0.77663 0.22337 1.00000
  Ho2 Ho 0.75000 0.22337 0.77663 1.00000
  As1 As 0.13491 0.86372 0.74871 1.00000
  As2 As 0.36509 0.25129 0.13628 1.00000
  As3 As 0.86509 0.13628 0.25129 1.00000
  As4 As 0.63491 0.74871 0.86372 1.00000
  H1 H 0.25000 0.17231 0.82769 1.00000
  H2 H 0.75000 0.82769 0.17231 1.00000
  O1 O 0.09836 0.11844 0.78445 1.00000
  O2 O 0.40164 0.21555 0.88156 1.00000
  O3 O 0.90164 0.88156 0.21555 1.00000
  O4 O 0.59836 0.78445 0.11844 1.00000
  O5 O 0.25399 0.80852 0.51889 1.00000
  O6 O 0.24601 0.48111 0.19148 1.00000
  O7 O 0.74601 0.19148 0.48111 1.00000
  O8 O 0.75399 0.51889 0.80852 1.00000
  O9 O 0.82085 0.88819 0.77633 1.00000
  O10 O 0.67915 0.22367 0.11181 1.00000
  O11 O 0.17915 0.11181 0.22367 1.00000
  O12 O 0.32085 0.77633 0.88819 1.00000
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