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Re5P3

Alexandria ALEX

Alex-ID: agm005488599 · Space group: Cmmm (#65)

Basic Information

Formula
Re5P3
Alex-ID
agm005488599
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.64
ų
Cell a
5.2062
Å
Cell b
5.2062
Å
Cell c
4.3274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5P3
Re
5.00 · 62.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.5119
eV/atom
Formation energy
0.2055
eV/atom
Corrected total energy
-76.8265
eV
Raw total energy
-76.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
5.9977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Re2P Re3P4

Computed at

2023-03-19 03:09:16.169084

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: agm005488599).

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 agm005488599
data_agm005488599
_cell_length_a     5.20621
_cell_length_b     5.20621
_cell_length_c     4.32740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.38330
_cell_volume       110.64433
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
  Re4 Re 0.25299 0.25299 0.50000 1.00000
  Re5 Re 0.74701 0.74701 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.76363 0.23637 0.50000 1.00000
  P3 P 0.23637 0.76363 0.50000 1.00000
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