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FeH44C12(N5O8)2

Alexandria ALEX

Alex-ID: agm006226869 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
FeH44C12(N5O8)2
Alex-ID
agm006226869
Elements
5
Sites
83
Space group
P-1 (#2)
Crystal system
triclinic
Volume
731.77
ų
Cell a
9.2535
Å
Cell b
9.5169
Å
Cell c
9.8263
Å
α angle
89.69
°
β angle
104.43
°
γ angle
118.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH44C12(N5O8)2
Fe
1.00 · 1.2%
H
44.00 · 53.0%
C
12.00 · 14.5%
N
10.00 · 12.0%
O
16.00 · 19.3%

Energy & Stability

Energy above hull
0.2303
eV/atom
Formation energy
-0.7269
eV/atom
Corrected total energy
-480.8864
eV
Raw total energy
-466.9167
eV

Electronic Structure

Indirect band gap
2.3010
eV
Direct band gap
2.3090
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB10C12D16E44_0_spg2

Decomposition

Fe(HO)2 H5NO H6C(NO)2 H2O C

Computed at

2024-11-07 02:08:21

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: agm006226869).

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 agm006226869
data_agm006226869
_cell_length_a     9.25348
_cell_length_b     9.51689
_cell_length_c     9.82627
_cell_angle_alpha  89.68643
_cell_angle_beta   104.42797
_cell_angle_gamma  118.25271
_cell_volume       731.77008
_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
  H1 H 0.45364 0.46904 0.15949 1.00000
  H2 H 0.76715 0.78442 0.14181 1.00000
  H3 H 0.54187 0.18112 0.99482 1.00000
  H4 H 0.23285 0.21558 0.85819 1.00000
  H5 H 0.17169 0.62833 0.00200 1.00000
  H6 H 0.72447 0.04448 0.87509 1.00000
  H7 H 0.41157 0.68106 0.70069 1.00000
  H8 H 0.27553 0.95552 0.12491 1.00000
  H9 H 0.85076 0.49781 0.31477 1.00000
  H10 H 0.17271 0.67580 0.71064 1.00000
  H11 H 0.02242 0.81640 0.78846 1.00000
  H12 H 0.29203 0.13414 0.62932 1.00000
  H13 H 0.04476 0.15569 0.75821 1.00000
  H14 H 0.58843 0.31894 0.29931 1.00000
  H15 H 0.95524 0.84431 0.24179 1.00000
  H16 H 0.49538 0.27162 0.42367 1.00000
  H17 H 0.50462 0.72838 0.57633 1.00000
  H18 H 0.90245 0.37565 0.84498 1.00000
  H19 H 0.60031 0.95911 0.16129 1.00000
  H20 H 0.64539 0.65618 0.36889 1.00000
  H21 H 0.37320 0.54014 0.00388 1.00000
  H22 H 0.10362 0.31368 0.13290 1.00000
  H23 H 0.54636 0.53096 0.84051 1.00000
  H24 H 0.49448 0.04533 0.63342 1.00000
  H25 H 0.89638 0.68632 0.86710 1.00000
  H26 H 0.39969 0.04089 0.83871 1.00000
  H27 H 0.45813 0.81888 0.00518 1.00000
  H28 H 0.35461 0.34382 0.63111 1.00000
  H29 H 0.14924 0.50219 0.68523 1.00000
  H30 H 0.50552 0.95467 0.36658 1.00000
  H31 H 0.09755 0.62435 0.15502 1.00000
  H32 H 0.32435 0.13043 0.19559 1.00000
  H33 H 0.29086 0.81428 0.36543 1.00000
  H34 H 0.35985 0.46510 0.36426 1.00000
  H35 H 0.70797 0.86586 0.37068 1.00000
  H36 H 0.20643 0.52879 0.36539 1.00000
  H37 H 0.62680 0.45986 0.99612 1.00000
  H38 H 0.64015 0.53490 0.63574 1.00000
  H39 H 0.70914 0.18572 0.63457 1.00000
  H40 H 0.79357 0.47121 0.63461 1.00000
  H41 H 0.82729 0.32420 0.28936 1.00000
  H42 H 0.67565 0.86957 0.80441 1.00000
  H43 H 0.97758 0.18360 0.21154 1.00000
  H44 H 0.82831 0.37167 0.99800 1.00000
  C1 C 0.39687 0.25704 0.66970 1.00000
  C2 C 0.68376 0.44871 0.67321 1.00000
  C3 C 0.58765 0.44386 0.87973 1.00000
  C4 C 0.50445 0.16393 0.87846 1.00000
  C5 C 0.49555 0.83607 0.12154 1.00000
  C6 C 0.79202 0.35584 0.88162 1.00000
  C7 C 0.60021 0.16835 0.67224 1.00000
  C8 C 0.41235 0.55614 0.12027 1.00000
  C9 C 0.31624 0.55129 0.32679 1.00000
  C10 C 0.20798 0.64416 0.11838 1.00000
  C11 C 0.39979 0.83165 0.32776 1.00000
  C12 C 0.60313 0.74296 0.33030 1.00000
  N1 N 0.65274 0.18871 0.82913 1.00000
  N2 N 0.45703 0.71641 0.38354 1.00000
  N3 N 0.05158 0.79500 0.51220 1.00000
  N4 N 0.34726 0.81129 0.17087 1.00000
  N5 N 0.55585 0.72140 0.17317 1.00000
  N6 N 0.73762 0.47451 0.83010 1.00000
  N7 N 0.94842 0.20500 0.48780 1.00000
  N8 N 0.54297 0.28359 0.61646 1.00000
  N9 N 0.44415 0.27860 0.82683 1.00000
  N10 N 0.26238 0.52549 0.16990 1.00000
  O1 O 0.88800 0.82207 0.14143 1.00000
  O2 O 0.91012 0.10270 0.57324 1.00000
  O3 O 0.98263 0.80298 0.87384 1.00000
  O4 O 0.24575 0.04432 0.11274 1.00000
  O5 O 0.47599 0.27860 0.31950 1.00000
  O6 O 0.21962 0.60481 0.74881 1.00000
  O7 O 0.75425 0.95568 0.88726 1.00000
  O8 O 0.78038 0.39519 0.25119 1.00000
  O9 O 0.52401 0.72140 0.68050 1.00000
  O10 O 0.13321 0.83841 0.64439 1.00000
  O11 O 0.01737 0.19702 0.12616 1.00000
  O12 O 0.08988 0.89730 0.42676 1.00000
  O13 O 0.86679 0.16159 0.35561 1.00000
  O14 O 0.11200 0.17793 0.85857 1.00000
  O15 O 0.06374 0.34965 0.52900 1.00000
  O16 O 0.93626 0.65035 0.47100 1.00000
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