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BaFe2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm006291316 · Space group: C2/m (#12)

Basic Information

Formula
BaFe2As2(H2O5)2
Alex-ID
agm006291316
Elements
5
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.43
ų
Cell a
5.7850
Å
Cell b
5.7850
Å
Cell c
7.9181
Å
α angle
69.62
°
β angle
69.62
°
γ angle
67.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2As2(H2O5)2
Ba
1.00 · 5.3%
Fe
2.00 · 10.5%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.8749
eV/atom
Corrected total energy
-126.3106
eV
Raw total energy
-113.8217
eV

Electronic Structure

Indirect band gap
2.1986
eV
Direct band gap
2.2012
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_10_spg12

Decomposition

BaFe3(AsO4)3 Ba2FeAs2(H2O3)4 Fe2AsHO5 Fe(AsO2)2 H2O

Computed at

2024-02-21 04:28:23

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: agm006291316).

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 agm006291316
data_agm006291316
_cell_length_a     5.78500
_cell_length_b     5.78500
_cell_length_c     7.91809
_cell_angle_alpha  69.61874
_cell_angle_beta   69.61874
_cell_angle_gamma  67.59297
_cell_volume       222.43104
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  As1 As 0.41661 0.41661 0.76820 1.00000
  As2 As 0.58339 0.58339 0.23180 1.00000
  H1 H 0.74551 0.74551 0.79367 1.00000
  H2 H 0.25449 0.25449 0.20633 1.00000
  H3 H 0.91368 0.91368 0.64049 1.00000
  H4 H 0.08632 0.08632 0.35951 1.00000
  O1 O 0.29707 0.29707 0.99890 1.00000
  O2 O 0.70293 0.70293 0.00110 1.00000
  O3 O 0.29375 0.29375 0.65606 1.00000
  O4 O 0.70625 0.70625 0.34394 1.00000
  O5 O 0.80839 0.80839 0.65113 1.00000
  O6 O 0.19161 0.19161 0.34887 1.00000
  O7 O 0.75100 0.30617 0.71177 1.00000
  O8 O 0.30617 0.75100 0.71177 1.00000
  O9 O 0.69383 0.24900 0.28823 1.00000
  O10 O 0.24900 0.69383 0.28823 1.00000
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