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FePH12(CI)4

Alexandria ALEX

Alex-ID: agm006326953 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
FePH12(CI)4
Alex-ID
agm006326953
Elements
5
Sites
22
Space group
F-43m (#216)
Crystal system
cubic
Volume
451.64
ų
Cell a
8.6120
Å
Cell b
8.6120
Å
Cell c
8.6120
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePH12(CI)4
Fe
1.00 · 4.5%
P
1.00 · 4.5%
H
12.00 · 54.5%
C
4.00 · 18.2%
I
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-103.3783
eV
Raw total energy
-103.3783
eV

Electronic Structure

Indirect band gap
0.8504
eV
Direct band gap
0.8911
eV
DOS at Fermi level
-0.1403
Total magnetisation
4.9915
μB

Additional Information

Prototype ID

ABC4D4E12_4_spg216

Decomposition

FePH12(CI)4

Computed at

2024-02-23 07:27:17

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: agm006326953).

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 agm006326953
data_agm006326953
_cell_length_a     8.61195
_cell_length_b     8.61195
_cell_length_c     8.61195
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       451.63773
_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 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69261 0.24146 0.03296 1.00000
  H2 H 0.69261 0.03296 0.03296 1.00000
  H3 H 0.69261 0.03296 0.24146 1.00000
  H4 H 0.03296 0.03296 0.24146 1.00000
  H5 H 0.24146 0.03296 0.03296 1.00000
  H6 H 0.03296 0.24146 0.03296 1.00000
  H7 H 0.24146 0.69261 0.03296 1.00000
  H8 H 0.03296 0.69261 0.24146 1.00000
  H9 H 0.03296 0.69261 0.03296 1.00000
  H10 H 0.03296 0.03296 0.69261 1.00000
  H11 H 0.03296 0.24146 0.69261 1.00000
  H12 H 0.24146 0.03296 0.69261 1.00000
  C1 C 0.74448 0.08517 0.08517 1.00000
  C2 C 0.08517 0.08517 0.08517 1.00000
  C3 C 0.08517 0.74448 0.08517 1.00000
  C4 C 0.08517 0.08517 0.74448 1.00000
  I1 I 0.13579 0.62140 0.62140 1.00000
  I2 I 0.62140 0.62140 0.62140 1.00000
  I3 I 0.62140 0.13579 0.62140 1.00000
  I4 I 0.62140 0.62140 0.13579 1.00000
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