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HfAs(HO3)2

Alexandria ALEX

Alex-ID: agm007482985 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfAs(HO3)2
Alex-ID
agm007482985
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.76
ų
Cell a
5.1672
Å
Cell b
5.4634
Å
Cell c
5.4725
Å
α angle
59.35
°
β angle
60.69
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAs(HO3)2
Hf
1.00 · 10.0%
As
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-2.0443
eV/atom
Corrected total energy
-71.2750
eV
Raw total energy
-67.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_239_spg5

Decomposition

Hf2As2O9 Hf3(AsO5)4 HfO4 H2O

Computed at

2024-05-29 05:26:04.831694

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: agm007482985).

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 agm007482985
data_agm007482985
_cell_length_a     5.16717
_cell_length_b     5.46336
_cell_length_c     5.47251
_cell_angle_alpha  59.35052
_cell_angle_beta   60.69150
_cell_angle_gamma  60.62788
_cell_volume       109.75534
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45422 0.23606 0.23065 1.00000
  H2 H 0.54578 0.76394 0.76935 1.00000
  O1 O 0.63833 0.23914 0.23755 1.00000
  O2 O 0.81797 0.71701 0.18563 1.00000
  O3 O 0.18331 0.81640 0.28150 1.00000
  O4 O 0.18203 0.28299 0.81437 1.00000
  O5 O 0.81669 0.18360 0.71850 1.00000
  O6 O 0.36167 0.76086 0.76245 1.00000
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