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AsH2F

Alexandria ALEX

Alex-ID: agm005804147 · Space group: C2 (#5)

Basic Information

Formula
AsH2F
Alex-ID
agm005804147
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
132.27
ų
Cell a
4.6444
Å
Cell b
9.2134
Å
Cell c
4.3888
Å
α angle
118.22
°
β angle
121.94
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH2F
As
2.00 · 25.0%
H
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2295
eV/atom
Formation energy
-0.7461
eV/atom
Corrected total energy
-31.0681
eV
Raw total energy
-31.0681
eV

Electronic Structure

Indirect band gap
3.1240
eV
Direct band gap
3.5893
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_8950_spg5

Decomposition

HF AsH

Computed at

2023-07-10 17:29:32.530625

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: agm005804147).

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 agm005804147
data_agm005804147
_cell_length_a     4.64435
_cell_length_b     9.21340
_cell_length_c     4.38878
_cell_angle_alpha  118.21760
_cell_angle_beta   121.94377
_cell_angle_gamma  90.04683
_cell_volume       132.27337
_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
  As1 As 0.97730 0.88400 0.99299 1.00000
  As2 As 0.05558 0.45357 0.14908 1.00000
  H1 H 0.13030 0.94783 0.82375 1.00000
  H2 H 0.00138 0.07119 0.28309 1.00000
  H3 H 0.37680 0.38920 0.31754 1.00000
  H4 H 0.78800 0.26661 0.85861 1.00000
  F1 F 0.43413 0.91310 0.42912 1.00000
  F2 F 0.07619 0.42434 0.71281 1.00000
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