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FeReP6

Alexandria ALEX

Alex-ID: agm005803946 · Space group: C2/m (#12)

Basic Information

Formula
FeReP6
Alex-ID
agm005803946
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.56
ų
Cell a
6.8451
Å
Cell b
6.8451
Å
Cell c
6.9704
Å
α angle
108.76
°
β angle
108.78
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeReP6
Fe
2.00 · 12.5%
Re
2.00 · 12.5%
P
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-109.4254
eV
Raw total energy
-109.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.6337
Total magnetisation
1.9851
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

FeP2 ReP4

Computed at

2023-07-25 01:58:48.022597

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: agm005803946).

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 agm005803946
data_agm005803946
_cell_length_a     6.84509
_cell_length_b     6.84509
_cell_length_c     6.97038
_cell_angle_alpha  108.76489
_cell_angle_beta   108.78207
_cell_angle_gamma  110.15520
_cell_volume       253.56261
_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 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  P1 P 0.13387 0.63260 0.76646 1.00000
  P2 P 0.86613 0.36740 0.23354 1.00000
  P3 P 0.85264 0.65611 0.50876 1.00000
  P4 P 0.14736 0.34389 0.49124 1.00000
  P5 P 0.78759 0.13050 0.63100 1.00000
  P6 P 0.21241 0.86950 0.36900 1.00000
  P7 P 0.50050 0.84341 0.63100 1.00000
  P8 P 0.49950 0.15659 0.36900 1.00000
  P9 P 0.66107 0.79079 0.15461 1.00000
  P10 P 0.33893 0.20921 0.84539 1.00000
  P11 P 0.63619 0.50646 0.84539 1.00000
  P12 P 0.36381 0.49354 0.15461 1.00000
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