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Y(BRh2)4

Alexandria ALEX

Alex-ID: agm003670710 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(BRh2)4
Alex-ID
agm003670710
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.46
ų
Cell a
4.8884
Å
Cell b
6.2779
Å
Cell c
6.2779
Å
α angle
81.28
°
β angle
67.09
°
γ angle
67.09
°

Composition

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

Energy & Stability

Energy above hull
0.4247
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-92.8689
eV
Raw total energy
-92.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

B3Rh4 BRh2 YBRh3

Computed at

2022-04-20 20:44:02.508892

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: agm003670710).

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 agm003670710
data_agm003670710
_cell_length_a     4.88839
_cell_length_b     6.27795
_cell_length_c     6.27795
_cell_angle_alpha  81.28161
_cell_angle_beta   67.08716
_cell_angle_gamma  67.08716
_cell_volume       163.46055
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.33338 0.66662 1.00000
  Rh2 Rh 1.00000 0.66662 0.33338 1.00000
  Rh3 Rh 0.33338 0.66662 0.66662 1.00000
  Rh4 Rh 0.66662 0.33338 0.33338 1.00000
  Rh5 Rh 0.50000 0.77503 0.22497 1.00000
  Rh6 Rh 0.50000 0.22497 0.77503 1.00000
  Rh7 Rh 0.27503 0.22497 0.22497 1.00000
  Rh8 Rh 0.72497 0.77503 0.77503 1.00000
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