Na2FeB12(H4O7)4

Alexandria ALEX

Alex-ID: agm006285249 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2FeB12(H4O7)4

Alex-ID

agm006285249

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

587.21

Å³

Cell a

7.0325

Cell b

9.5289

Cell c

9.8563

α angle

107.92

β angle

109.19

γ angle

91.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2FeB12(H4O7)4

2.00 · 3.4%

1.00 · 1.7%

12.00 · 20.3%

16.00 · 27.1%

28.00 · 47.5%

Energy & Stability

Energy above hull

0.0083

eV/atom

Formation energy

-2.2038

eV/atom

Corrected total energy

-411.9224

Raw total energy

-389.5253

Electronic Structure

Indirect band gap

4.4854

Direct band gap

4.4905

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C12D16E28_0_spg2

Decomposition

NaB5(H2O5)2 Fe2B2O5 B(HO)3 H2O

Computed at

2025-01-14 16:41:36

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: agm006285249).

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 agm006285249
data_agm006285249
_cell_length_a     7.03249
_cell_length_b     9.52893
_cell_length_c     9.85634
_cell_angle_alpha  107.91558
_cell_angle_beta   109.18772
_cell_angle_gamma  91.71477
_cell_volume       587.21045
_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
  Na1 Na 0.50733 0.28807 0.76172 1.00000
  Na2 Na 0.49267 0.71193 0.23828 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  B1 B 0.29347 0.15655 0.38313 1.00000
  B2 B 0.70653 0.84345 0.61687 1.00000
  B3 B 0.96781 0.18399 0.43636 1.00000
  B4 B 0.03219 0.81601 0.56364 1.00000
  B5 B 0.05228 0.34763 0.30216 1.00000
  B6 B 0.94772 0.65237 0.69784 1.00000
  B7 B 0.98905 0.33116 0.03593 1.00000
  B8 B 0.01095 0.66884 0.96407 1.00000
  B9 B 0.31864 0.26221 0.17431 1.00000
  B10 B 0.68136 0.73779 0.82569 1.00000
  B11 B 0.42279 0.01647 0.18558 1.00000
  B12 B 0.57721 0.98353 0.81442 1.00000
  H1 H 0.61793 0.35420 0.27093 1.00000
  H2 H 0.38207 0.64580 0.72907 1.00000
  H3 H 0.59741 0.22305 0.50459 1.00000
  H4 H 0.40259 0.77695 0.49541 1.00000
  H5 H 0.12235 0.56071 0.46960 1.00000
  H6 H 0.87765 0.43929 0.53040 1.00000
  H7 H 0.54227 0.88953 0.03943 1.00000
  H8 H 0.45773 0.11047 0.96057 1.00000
  H9 H 0.93240 0.32627 0.82607 1.00000
  H10 H 0.06760 0.67373 0.17393 1.00000
  H11 H 0.84641 0.05330 0.52372 1.00000
  H12 H 0.15359 0.94670 0.47628 1.00000
  H13 H 0.20131 0.47725 0.83478 1.00000
  H14 H 0.79869 0.52275 0.16522 1.00000
  H15 H 0.24153 0.35089 0.90985 1.00000
  H16 H 0.75847 0.64911 0.09015 1.00000
  O1 O 0.48810 0.38879 0.27056 1.00000
  O2 O 0.51190 0.61121 0.72944 1.00000
  O3 O 0.47008 0.26338 0.50930 1.00000
  O4 O 0.52992 0.73662 0.49070 1.00000
  O5 O 0.18296 0.49024 0.40489 1.00000
  O6 O 0.81704 0.50976 0.59511 1.00000
  O7 O 0.92016 0.35774 0.15545 1.00000
  O8 O 0.07984 0.64226 0.84455 1.00000
  O9 O 0.18012 0.29646 0.04647 1.00000
  O10 O 0.81988 0.70354 0.95353 1.00000
  O11 O 0.19589 0.23756 0.26985 1.00000
  O12 O 0.80411 0.76244 0.73015 1.00000
  O13 O 0.13949 0.11728 0.44122 1.00000
  O14 O 0.86051 0.88272 0.55878 1.00000
  O15 O 0.92643 0.29778 0.37587 1.00000
  O16 O 0.07357 0.70222 0.62413 1.00000
  O17 O 0.40289 0.12748 0.12047 1.00000
  O18 O 0.59711 0.87252 0.87953 1.00000
  O19 O 0.36031 0.02453 0.30513 1.00000
  O20 O 0.63969 0.97547 0.69487 1.00000
  O21 O 0.50638 0.89305 0.13002 1.00000
  O22 O 0.49362 0.10695 0.86998 1.00000
  O23 O 0.86150 0.34282 0.89920 1.00000
  O24 O 0.13850 0.65718 0.10080 1.00000
  O25 O 0.82801 0.14368 0.49304 1.00000
  O26 O 0.17199 0.85632 0.50696 1.00000
  O27 O 0.23394 0.37456 0.81722 1.00000
  O28 O 0.76606 0.62544 0.18278 1.00000

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