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As2H7F

Alexandria ALEX

Alex-ID: agm006196385 · Space group: P1 (#1)

Basic Information

Formula
As2H7F
Alex-ID
agm006196385
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.90
ų
Cell a
4.4726
Å
Cell b
4.5094
Å
Cell c
8.8713
Å
α angle
104.06
°
β angle
75.79
°
γ angle
117.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H7F
H
7.00 · 70.0%
As
2.00 · 20.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-36.6835
eV
Raw total energy
-36.6835
eV

Electronic Structure

Indirect band gap
3.0330
eV
Direct band gap
3.6471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_849_spg1

Decomposition

H9F HF AsH

Computed at

2024-01-01 11:26:01

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: agm006196385).

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 agm006196385
data_agm006196385
_cell_length_a     4.47256
_cell_length_b     4.50937
_cell_length_c     8.87135
_cell_angle_alpha  104.06252
_cell_angle_beta   75.78782
_cell_angle_gamma  117.64203
_cell_volume       151.90302
_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
  H1 H 0.97438 0.02376 0.48609 1.00000
  H2 H 0.48270 0.18349 0.69056 1.00000
  H3 H 0.27951 0.64061 0.59657 1.00000
  H4 H 0.03792 0.93121 0.41290 1.00000
  H5 H 0.42963 0.53218 0.30128 1.00000
  H6 H 0.68839 0.92579 0.14757 1.00000
  H7 H 0.55434 0.83767 0.80000 1.00000
  As1 As 0.24749 0.85323 0.75881 1.00000
  As2 As 0.46836 0.53979 0.12443 1.00000
  F1 F 0.06967 0.58980 0.14995 1.00000
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