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FeP6Os

Alexandria ALEX

Alex-ID: agm005803953 · Space group: C2/m (#12)

Basic Information

Formula
FeP6Os
Alex-ID
agm005803953
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.21
ų
Cell a
6.8950
Å
Cell b
6.8950
Å
Cell c
6.8563
Å
α angle
109.46
°
β angle
109.45
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeP6Os
Fe
2.00 · 12.5%
P
12.00 · 75.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-109.2019
eV
Raw total energy
-109.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.1730
Total magnetisation
1.6162
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

P4Os FeP2

Computed at

2023-07-25 01:39:05.740118

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: agm005803953).

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 agm005803953
data_agm005803953
_cell_length_a     6.89499
_cell_length_b     6.89499
_cell_length_c     6.85625
_cell_angle_alpha  109.46331
_cell_angle_beta   109.44912
_cell_angle_gamma  109.72893
_cell_volume       250.20949
_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 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  P1 P 0.14695 0.65149 0.79844 1.00000
  P2 P 0.85305 0.34851 0.20156 1.00000
  P3 P 0.86145 0.64078 0.50222 1.00000
  P4 P 0.13855 0.35922 0.49778 1.00000
  P5 P 0.78881 0.15118 0.65433 1.00000
  P6 P 0.21119 0.84882 0.34567 1.00000
  P7 P 0.50315 0.86552 0.65433 1.00000
  P8 P 0.49685 0.13448 0.34567 1.00000
  P9 P 0.63840 0.78880 0.13522 1.00000
  P10 P 0.36160 0.21120 0.86478 1.00000
  P11 P 0.65358 0.50317 0.86478 1.00000
  P12 P 0.34642 0.49683 0.13522 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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