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AcH2F4

Alexandria ALEX

Alex-ID: agm005997225 · Space group: Cmmm (#65)

Basic Information

Formula
AcH2F4
Alex-ID
agm005997225
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.34
ų
Cell a
5.1387
Å
Cell b
4.6310
Å
Cell c
4.4111
Å
α angle
121.67
°
β angle
89.98
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH2F4
Ac
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5449
eV/atom
Formation energy
-2.6223
eV/atom
Corrected total energy
-34.6265
eV
Raw total energy
-34.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6167
eV
DOS at Fermi level
1.2552
Total magnetisation
0.5056
μB

Additional Information

Prototype ID

AB2C4_2025_spg65

Decomposition

AcH3F6 H9F AcF3

Computed at

2023-07-11 10:35:24.890969

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: agm005997225).

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 agm005997225
data_agm005997225
_cell_length_a     5.13869
_cell_length_b     4.63105
_cell_length_c     4.41111
_cell_angle_alpha  121.66634
_cell_angle_beta   89.97729
_cell_angle_gamma  90.05657
_cell_volume       89.34497
_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
  Ac1 Ac 1.00000 0.50000 0.00000 1.00000
  H1 H 0.50006 0.18027 0.36051 1.00000
  H2 H 0.49994 0.81973 0.63949 1.00000
  F1 F 0.49990 0.68277 0.36562 1.00000
  F2 F 0.99993 0.83211 0.66432 1.00000
  F3 F 0.50010 0.31723 0.63437 1.00000
  F4 F 0.00007 0.16789 0.33568 1.00000
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