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FeBPRhCl

Alexandria ALEX

Alex-ID: agm002124274 · Space group: R3m (#160)

Basic Information

Formula
FeBPRhCl
Alex-ID
agm002124274
Elements
5
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
134.56
ų
Cell a
7.0087
Å
Cell b
3.3774
Å
Cell c
5.9304
Å
α angle
90.00
°
β angle
106.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBPRhCl
P
2.00 · 20.0%
B
2.00 · 20.0%
Rh
2.00 · 20.0%
Fe
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6373
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-59.9941
eV
Raw total energy
-59.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
4.8323
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCDE_196_spg160

Decomposition

FeP B6P FeB BCl3 PRh2

Computed at

2021-09-28 05:19:19

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: agm002124274).

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 agm002124274
data_agm002124274
_cell_length_a     7.00875
_cell_length_b     3.37745
_cell_length_c     5.93041
_cell_angle_alpha  90.00000
_cell_angle_beta   106.55344
_cell_angle_gamma  90.00000
_cell_volume       134.56446
_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
  P1 P 0.50730 0.00000 0.09446 1.00000
  P2 P 0.50730 0.50000 0.59446 1.00000
  B1 B 0.31572 0.00000 0.37045 1.00000
  B2 B 0.31572 0.50000 0.87045 1.00000
  Rh1 Rh 0.70002 0.00000 0.82603 1.00000
  Rh2 Rh 0.70002 0.50000 0.32603 1.00000
  Fe1 Fe 0.31029 0.00000 0.69976 1.00000
  Fe2 Fe 0.31029 0.50000 0.19976 1.00000
  Cl1 Cl 0.97464 0.00000 0.58714 1.00000
  Cl2 Cl 0.97464 0.50000 0.08714 1.00000
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