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FeB12(HO6)4

Alexandria ALEX

Alex-ID: agm005281209 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
FeB12(HO6)4
Alex-ID
agm005281209
Elements
4
Sites
82
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
880.65
ų
Cell a
8.6219
Å
Cell b
8.8197
Å
Cell c
11.9365
Å
α angle
104.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeB12(HO6)4
Fe
2.00 · 2.4%
B
24.00 · 29.3%
H
8.00 · 9.8%
O
48.00 · 58.5%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-2.2683
eV/atom
Corrected total energy
-627.0972
eV
Raw total energy
-587.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.0098
Total magnetisation
20.1964
μB

Additional Information

Prototype ID

AB4C12D24_0_spg14

Decomposition

Fe3BO6 FeO4 Fe(H3O4)2 B2O3

Computed at

2024-10-19 05:46:53

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: agm005281209).

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 agm005281209
data_agm005281209
_cell_length_a     8.62191
_cell_length_b     8.81971
_cell_length_c     11.93651
_cell_angle_alpha  104.01970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.64848
_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 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  B1 B 0.53554 0.86956 0.72425 1.00000
  B2 B 0.03554 0.63044 0.27575 1.00000
  B3 B 0.46446 0.13044 0.27575 1.00000
  B4 B 0.96446 0.36956 0.72425 1.00000
  B5 B 0.40227 0.80305 0.53497 1.00000
  B6 B 0.90227 0.69695 0.46503 1.00000
  B7 B 0.59773 0.19695 0.46503 1.00000
  B8 B 0.09773 0.30305 0.53497 1.00000
  B9 B 0.41852 0.60868 0.64395 1.00000
  B10 B 0.91852 0.89132 0.35605 1.00000
  B11 B 0.58148 0.39132 0.35605 1.00000
  B12 B 0.08148 0.10868 0.64395 1.00000
  B13 B 0.79178 0.93959 0.85838 1.00000
  B14 B 0.29178 0.56041 0.14162 1.00000
  B15 B 0.20822 0.06041 0.14162 1.00000
  B16 B 0.70822 0.43959 0.85838 1.00000
  B17 B 0.75838 0.23838 0.97801 1.00000
  B18 B 0.25838 0.26162 0.02199 1.00000
  B19 B 0.24162 0.76162 0.02199 1.00000
  B20 B 0.74162 0.73838 0.97801 1.00000
  B21 B 0.49306 0.28318 0.90908 1.00000
  B22 B 0.99306 0.21682 0.09092 1.00000
  B23 B 0.50694 0.71682 0.09092 1.00000
  B24 B 0.00694 0.78318 0.90908 1.00000
  H1 H 0.40419 0.93605 0.42119 1.00000
  H2 H 0.90419 0.56395 0.57881 1.00000
  H3 H 0.59581 0.06395 0.57881 1.00000
  H4 H 0.09581 0.43605 0.42119 1.00000
  H5 H 0.43957 0.43338 0.72019 1.00000
  H6 H 0.93957 0.06662 0.27981 1.00000
  H7 H 0.56043 0.56662 0.27981 1.00000
  H8 H 0.06043 0.93338 0.72019 1.00000
  O1 O 0.49158 0.90633 0.61664 1.00000
  O2 O 0.99158 0.59367 0.38336 1.00000
  O3 O 0.50842 0.09367 0.38336 1.00000
  O4 O 0.00842 0.40633 0.61664 1.00000
  O5 O 0.35735 0.65946 0.55280 1.00000
  O6 O 0.85735 0.84054 0.44720 1.00000
  O7 O 0.64265 0.34054 0.44720 1.00000
  O8 O 0.14265 0.15946 0.55280 1.00000
  O9 O 0.51616 0.70702 0.72231 1.00000
  O10 O 0.01616 0.79298 0.27769 1.00000
  O11 O 0.48384 0.29298 0.27769 1.00000
  O12 O 0.98384 0.20702 0.72231 1.00000
  O13 O 0.69796 0.92340 0.75449 1.00000
  O14 O 0.19796 0.57660 0.24551 1.00000
  O15 O 0.30204 0.07660 0.24551 1.00000
  O16 O 0.80204 0.42340 0.75449 1.00000
  O17 O 0.70747 0.89075 0.95295 1.00000
  O18 O 0.20747 0.60925 0.04705 1.00000
  O19 O 0.29253 0.10925 0.04705 1.00000
  O20 O 0.79253 0.39075 0.95295 1.00000
  O21 O 0.58652 0.21720 0.98273 1.00000
  O22 O 0.08652 0.28280 0.01727 1.00000
  O23 O 0.41348 0.78280 0.01727 1.00000
  O24 O 0.91348 0.71720 0.98273 1.00000
  O25 O 0.82600 0.10836 0.89133 1.00000
  O26 O 0.32600 0.39164 0.10867 1.00000
  O27 O 0.17400 0.89164 0.10867 1.00000
  O28 O 0.67400 0.60836 0.89133 1.00000
  O29 O 0.36173 0.83689 0.43355 1.00000
  O30 O 0.86173 0.66311 0.56645 1.00000
  O31 O 0.63827 0.16311 0.56645 1.00000
  O32 O 0.13827 0.33689 0.43355 1.00000
  O33 O 0.38274 0.46362 0.65746 1.00000
  O34 O 0.88274 0.03638 0.34254 1.00000
  O35 O 0.61726 0.53638 0.34254 1.00000
  O36 O 0.11726 0.96362 0.65746 1.00000
  O37 O 0.94046 0.85972 0.83542 1.00000
  O38 O 0.44046 0.64028 0.16458 1.00000
  O39 O 0.05954 0.14028 0.16458 1.00000
  O40 O 0.55954 0.35972 0.83542 1.00000
  O41 O 0.53679 0.03041 0.17234 1.00000
  O42 O 0.03679 0.46959 0.82766 1.00000
  O43 O 0.46321 0.96959 0.82766 1.00000
  O44 O 0.96321 0.53041 0.17234 1.00000
  O45 O 0.83389 0.22294 0.08308 1.00000
  O46 O 0.33389 0.27706 0.91692 1.00000
  O47 O 0.16611 0.77706 0.91692 1.00000
  O48 O 0.66611 0.72294 0.08308 1.00000
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