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InFe2As2(HO5)2

Alexandria ALEX

Alex-ID: agm006290004 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
InFe2As2(HO5)2
Alex-ID
agm006290004
Elements
5
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.34
ų
Cell a
5.4448
Å
Cell b
5.4448
Å
Cell c
7.5482
Å
α angle
71.61
°
β angle
71.61
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2As2(HO5)2
In
1.00 · 5.9%
Fe
2.00 · 11.8%
As
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.6855
eV/atom
Corrected total energy
-113.7090
eV
Raw total energy
-101.2201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
1.6095
Total magnetisation
9.0310
μB

Additional Information

Prototype ID

AB2C2D2E10_8_spg12

Decomposition

InHO2 InAs(H2O3)2 Fe7(AsO4)6 Fe3(AsO4)2

Computed at

2024-05-03 23:56:55.988095

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: agm006290004).

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 agm006290004
data_agm006290004
_cell_length_a     5.44478
_cell_length_b     5.44478
_cell_length_c     7.54820
_cell_angle_alpha  71.61277
_cell_angle_beta   71.61277
_cell_angle_gamma  67.55056
_cell_volume       191.34317
_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
  In1 In 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 0.41271 0.41271 0.80006 1.00000
  As2 As 0.58729 0.58729 0.19994 1.00000
  H1 H 0.20181 0.20181 0.25455 1.00000
  H2 H 0.79819 0.79819 0.74545 1.00000
  O1 O 0.33948 0.33948 0.61860 1.00000
  O2 O 0.66052 0.66052 0.38140 1.00000
  O3 O 0.17256 0.17256 0.39420 1.00000
  O4 O 0.82744 0.82744 0.60580 1.00000
  O5 O 0.30180 0.76438 0.77894 1.00000
  O6 O 0.69820 0.23562 0.22106 1.00000
  O7 O 0.23562 0.69820 0.22106 1.00000
  O8 O 0.76438 0.30180 0.77894 1.00000
  O9 O 0.75860 0.75860 0.99759 1.00000
  O10 O 0.24140 0.24140 0.00241 1.00000
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