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Fe(BRh2)4

Alexandria ALEX

Alex-ID: agm097450889 · Space group: Pm (#6)

Basic Information

Formula
Fe(BRh2)4
Alex-ID
agm097450889
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
159.17
ų
Cell a
2.9067
Å
Cell b
8.3735
Å
Cell c
7.7098
Å
α angle
58.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(BRh2)4
Fe
1.00 · 7.7%
B
4.00 · 30.8%
Rh
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-96.1458
eV
Raw total energy
-96.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.4615
Total magnetisation
4.4567
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

B4Rh5 FeRh3

Computed at

2025-06-20 16:17:51

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: agm097450889).

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 agm097450889
data_agm097450889
_cell_length_a     2.90667
_cell_length_b     8.37351
_cell_length_c     7.70979
_cell_angle_alpha  58.02255
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00003
_cell_volume       159.17453
_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 0.30772 0.94791 0.04408 1.00000
  B1 B 0.80765 0.14413 0.84561 1.00000
  B2 B 0.80767 0.47278 0.05855 1.00000
  B3 B 0.30769 0.62860 0.51002 1.00000
  B4 B 0.80765 0.10787 0.39131 1.00000
  Rh1 Rh 0.80765 0.21287 0.07121 1.00000
  Rh2 Rh 0.80775 0.65115 0.29950 1.00000
  Rh3 Rh 0.80770 0.58415 0.72626 1.00000
  Rh4 Rh 0.80775 0.99639 0.70083 1.00000
  Rh5 Rh 0.30768 0.91811 0.40554 1.00000
  Rh6 Rh 0.30770 0.32779 0.31406 1.00000
  Rh7 Rh 0.30766 0.32422 0.66609 1.00000
  Rh8 Rh 0.30772 0.68405 0.96695 1.00000
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