FeAs2H8(OF3)4

Alexandria ALEX

Alex-ID: agm006303755 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

FeAs2H8(OF3)4

Alex-ID

agm006303755

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

328.53

Å³

Cell a

6.3095

Cell b

6.7971

Cell c

8.3944

α angle

104.60

β angle

94.17

γ angle

107.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeAs2H8(OF3)4

1.00 · 3.7%

2.00 · 7.4%

8.00 · 29.6%

4.00 · 14.8%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.0148

eV/atom

Formation energy

-2.0395

eV/atom

Corrected total energy

-135.6262

Raw total energy

-130.0840

Electronic Structure

Indirect band gap

2.6330

Direct band gap

2.6363

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C4D8E12_14_spg2

Decomposition

FeH6(OF)3 As3(HO2)5 AsH3OF6 AsF3 FeF3

Computed at

2025-03-22 05:22:59

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: agm006303755).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006303755
data_agm006303755
_cell_length_a     6.30953
_cell_length_b     6.79708
_cell_length_c     8.39440
_cell_angle_alpha  104.59518
_cell_angle_beta   94.17082
_cell_angle_gamma  107.21420
_cell_volume       328.52981
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  As1 As 0.67160 0.73443 0.29786 1.00000
  As2 As 0.32840 0.26557 0.70214 1.00000
  H1 H 0.70445 0.10962 0.81584 1.00000
  H2 H 0.70099 0.87965 0.71569 1.00000
  H3 H 0.13752 0.66759 0.80255 1.00000
  H4 H 0.88266 0.57324 0.82265 1.00000
  H5 H 0.11734 0.42676 0.17735 1.00000
  H6 H 0.86248 0.33241 0.19745 1.00000
  H7 H 0.29901 0.12035 0.28431 1.00000
  H8 H 0.29555 0.89038 0.18416 1.00000
  O1 O 0.74075 0.98250 0.82743 1.00000
  O2 O 0.01134 0.70542 0.84763 1.00000
  O3 O 0.98866 0.29458 0.15237 1.00000
  O4 O 0.25925 0.01750 0.17257 1.00000
  F1 F 0.69780 0.00803 0.35366 1.00000
  F2 F 0.95521 0.78193 0.36805 1.00000
  F3 F 0.73914 0.75652 0.09600 1.00000
  F4 F 0.59769 0.71386 0.49331 1.00000
  F5 F 0.37172 0.54589 0.77164 1.00000
  F6 F 0.37793 0.67172 0.21542 1.00000
  F7 F 0.62207 0.32828 0.78458 1.00000
  F8 F 0.62828 0.45411 0.22836 1.00000
  F9 F 0.40231 0.28614 0.50669 1.00000
  F10 F 0.26086 0.24348 0.90400 1.00000
  F11 F 0.04479 0.21807 0.63195 1.00000
  F12 F 0.30220 0.99197 0.64634 1.00000

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