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Ho3AsO6

Alexandria ALEX

Alex-ID: agm003573809 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ho3AsO6
Alex-ID
agm003573809
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
284.28
ų
Cell a
5.8445
Å
Cell b
7.0647
Å
Cell c
7.0647
Å
α angle
102.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3AsO6
Ho
6.00 · 30.0%
As
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-3.3922
eV/atom
Corrected total energy
-164.1128
eV
Raw total energy
-155.6853
eV

Electronic Structure

Indirect band gap
2.8922
eV
Direct band gap
3.0356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_373_spg36

Decomposition

Ho2O3 Ho2As4O9

Computed at

2022-04-26 00:23:09.689528

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: agm003573809).

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 agm003573809
data_agm003573809
_cell_length_a     5.84448
_cell_length_b     7.06469
_cell_length_c     7.06469
_cell_angle_alpha  102.95203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.27593
_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 0.48181 0.91272 0.69712 1.00000
  Ho2 Ho 0.98181 0.69712 0.91272 1.00000
  Ho3 Ho 0.44410 0.40342 0.59658 1.00000
  Ho4 Ho 0.94410 0.59658 0.40342 1.00000
  Ho5 Ho 0.98181 0.08728 0.30288 1.00000
  Ho6 Ho 0.48181 0.30288 0.08728 1.00000
  As1 As 0.02953 0.17560 0.82440 1.00000
  As2 As 0.52953 0.82440 0.17560 1.00000
  O1 O 0.21036 0.67667 0.65017 1.00000
  O2 O 0.71036 0.65017 0.67667 1.00000
  O3 O 0.16886 0.41181 0.90001 1.00000
  O4 O 0.66886 0.90001 0.41181 1.00000
  O5 O 0.21525 0.03661 0.96339 1.00000
  O6 O 0.57443 0.22150 0.77850 1.00000
  O7 O 0.07443 0.77850 0.22150 1.00000
  O8 O 0.71525 0.96339 0.03661 1.00000
  O9 O 0.16886 0.09999 0.58819 1.00000
  O10 O 0.66886 0.58819 0.09999 1.00000
  O11 O 0.21036 0.34983 0.32333 1.00000
  O12 O 0.71036 0.32333 0.34983 1.00000
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