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FeH14C3Br3NO2

Alexandria ALEX

Alex-ID: agm005291253 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
FeH14C3Br3NO2
Alex-ID
agm005291253
Elements
6
Sites
96
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,158.14
ų
Cell a
7.7920
Å
Cell b
8.4204
Å
Cell c
17.6514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH14C3Br3NO2
Fe
4.00 · 4.2%
H
56.00 · 58.3%
C
12.00 · 12.5%
Br
12.00 · 12.5%
N
4.00 · 4.2%
O
8.00 · 8.3%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.6804
eV/atom
Corrected total energy
-482.8354
eV
Raw total energy
-466.2850
eV

Electronic Structure

Indirect band gap
3.8082
eV
Direct band gap
3.8082
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9998
μB

Additional Information

Prototype ID

ABC2D3E3F14_0_spg62

Decomposition

FeH4(BrO)2 H4C H4BrN C

Computed at

2023-06-10 09:43:40.173469

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: agm005291253).

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 agm005291253
data_agm005291253
_cell_length_a     7.79199
_cell_length_b     8.42044
_cell_length_c     17.65140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1158.14272
_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
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.59431 0.87892 0.77080 1.00000
  H2 H 0.59757 0.81272 0.51498 1.00000
  H3 H 0.40569 0.12108 0.22920 1.00000
  H4 H 0.59757 0.68728 0.01498 1.00000
  H5 H 0.25000 0.26251 0.62968 1.00000
  H6 H 0.25000 0.53650 0.21846 1.00000
  H7 H 0.40752 0.30852 0.27831 1.00000
  H8 H 0.09431 0.12108 0.22920 1.00000
  H9 H 0.97926 0.21384 0.68962 1.00000
  H10 H 0.40243 0.18728 0.48502 1.00000
  H11 H 0.75000 0.46350 0.78154 1.00000
  H12 H 0.47926 0.78616 0.31038 1.00000
  H13 H 0.90569 0.87892 0.77080 1.00000
  H14 H 0.43600 0.68984 0.96094 1.00000
  H15 H 0.47926 0.71384 0.81038 1.00000
  H16 H 0.13456 0.50236 0.13177 1.00000
  H17 H 0.75000 0.76251 0.87032 1.00000
  H18 H 0.86544 0.00236 0.36823 1.00000
  H19 H 0.52074 0.28616 0.18962 1.00000
  H20 H 0.13456 0.99764 0.63177 1.00000
  H21 H 0.02074 0.78616 0.31038 1.00000
  H22 H 0.25000 0.96350 0.71846 1.00000
  H23 H 0.97926 0.28616 0.18962 1.00000
  H24 H 0.25000 0.23749 0.12968 1.00000
  H25 H 0.09431 0.37892 0.72920 1.00000
  H26 H 0.09757 0.31272 0.98502 1.00000
  H27 H 0.63456 0.49764 0.86823 1.00000
  H28 H 0.63456 0.00236 0.36823 1.00000
  H29 H 0.40752 0.19148 0.77831 1.00000
  H30 H 0.40569 0.37892 0.72920 1.00000
  H31 H 0.56400 0.31016 0.03906 1.00000
  H32 H 0.90569 0.62108 0.27080 1.00000
  H33 H 0.90243 0.81272 0.51498 1.00000
  H34 H 0.75000 0.03650 0.28154 1.00000
  H35 H 0.90752 0.80852 0.22169 1.00000
  H36 H 0.59248 0.69148 0.72169 1.00000
  H37 H 0.75000 0.73749 0.37032 1.00000
  H38 H 0.06400 0.68984 0.96094 1.00000
  H39 H 0.36544 0.50236 0.13177 1.00000
  H40 H 0.59431 0.62108 0.27080 1.00000
  H41 H 0.09248 0.19148 0.77831 1.00000
  H42 H 0.93600 0.31016 0.03906 1.00000
  H43 H 0.56400 0.18984 0.53906 1.00000
  H44 H 0.52074 0.21384 0.68962 1.00000
  H45 H 0.09248 0.30852 0.27831 1.00000
  H46 H 0.90752 0.69148 0.72169 1.00000
  H47 H 0.06400 0.81016 0.46094 1.00000
  H48 H 0.43600 0.81016 0.46094 1.00000
  H49 H 0.86544 0.49764 0.86823 1.00000
  H50 H 0.09757 0.18728 0.48502 1.00000
  H51 H 0.90243 0.68728 0.01498 1.00000
  H52 H 0.93600 0.18984 0.53906 1.00000
  H53 H 0.40243 0.31272 0.98502 1.00000
  H54 H 0.36544 0.99764 0.63177 1.00000
  H55 H 0.59248 0.80852 0.22169 1.00000
  H56 H 0.02074 0.71384 0.81038 1.00000
  C1 C 0.75000 0.97293 0.33574 1.00000
  C2 C 0.59163 0.74969 0.77724 1.00000
  C3 C 0.25000 0.02707 0.66426 1.00000
  C4 C 0.75000 0.52707 0.83574 1.00000
  C5 C 0.90837 0.75031 0.27724 1.00000
  C6 C 0.90837 0.74969 0.77724 1.00000
  C7 C 0.40837 0.24969 0.72276 1.00000
  C8 C 0.40837 0.25031 0.22276 1.00000
  C9 C 0.09163 0.24969 0.72276 1.00000
  C10 C 0.25000 0.47293 0.16426 1.00000
  C11 C 0.09163 0.25031 0.22276 1.00000
  C12 C 0.59163 0.75031 0.27724 1.00000
  Br1 Br 0.75000 0.50431 0.60282 1.00000
  Br2 Br 0.75000 0.07666 0.89891 1.00000
  Br3 Br 0.25000 0.00431 0.89718 1.00000
  Br4 Br 0.75000 0.49990 0.08462 1.00000
  Br5 Br 0.75000 0.99569 0.10282 1.00000
  Br6 Br 0.25000 0.50010 0.91538 1.00000
  Br7 Br 0.25000 0.92334 0.10109 1.00000
  Br8 Br 0.25000 0.57666 0.60109 1.00000
  Br9 Br 0.75000 0.42334 0.39891 1.00000
  Br10 Br 0.75000 0.00010 0.58462 1.00000
  Br11 Br 0.25000 0.99990 0.41538 1.00000
  Br12 Br 0.25000 0.49569 0.39718 1.00000
  N1 N 0.75000 0.70119 0.81918 1.00000
  N2 N 0.75000 0.79881 0.31918 1.00000
  N3 N 0.25000 0.20119 0.68082 1.00000
  N4 N 0.25000 0.29881 0.18082 1.00000
  O1 O 0.46119 0.25254 0.52409 1.00000
  O2 O 0.53881 0.75254 0.97591 1.00000
  O3 O 0.53881 0.74746 0.47591 1.00000
  O4 O 0.96119 0.74746 0.47591 1.00000
  O5 O 0.96119 0.75254 0.97591 1.00000
  O6 O 0.46119 0.24746 0.02409 1.00000
  O7 O 0.03881 0.24746 0.02409 1.00000
  O8 O 0.03881 0.25254 0.52409 1.00000
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