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HfAs2(O3F)2

Alexandria ALEX

Alex-ID: agm030498352 · Space group: P-3 (#147)

Basic Information

Formula
HfAs2(O3F)2
Alex-ID
agm030498352
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
187.44
ų
Cell a
5.5442
Å
Cell b
5.5462
Å
Cell c
7.0399
Å
α angle
90.21
°
β angle
90.05
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAs2(O3F)2
Hf
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.5203
eV/atom
Corrected total energy
-79.5661
eV
Raw total energy
-75.3523
eV

Electronic Structure

Indirect band gap
4.0813
eV
Direct band gap
4.1502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_134_spg12

Decomposition

HfAs2O7 HfF4 As2O5

Computed at

2024-09-13 12:54:40.206853

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: agm030498352).

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 agm030498352
data_agm030498352
_cell_length_a     5.54417
_cell_length_b     5.54618
_cell_length_c     7.03988
_cell_angle_alpha  90.20579
_cell_angle_beta   90.04886
_cell_angle_gamma  120.01551
_cell_volume       187.43630
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66951 0.33626 0.23158 1.00000
  As2 As 0.33049 0.66374 0.76842 1.00000
  O1 O 0.75528 0.66447 0.17310 1.00000
  O2 O 0.34181 0.09515 0.16868 1.00000
  O3 O 0.91142 0.25097 0.16949 1.00000
  O4 O 0.24472 0.33553 0.82690 1.00000
  O5 O 0.65819 0.90485 0.83132 1.00000
  O6 O 0.08858 0.74903 0.83051 1.00000
  F1 F 0.66868 0.33384 0.47740 1.00000
  F2 F 0.33132 0.66616 0.52260 1.00000
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