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BeNiRh4

Alexandria ALEX

Alex-ID: agm005444159 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
BeNiRh4
Alex-ID
agm005444159
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.26
ų
Cell a
5.0350
Å
Cell b
5.0350
Å
Cell c
5.0350
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiRh4
Be
1.00 · 16.7%
Ni
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7523
eV/atom
Formation energy
0.5477
eV/atom
Corrected total energy
-35.6296
eV
Raw total energy
-35.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8111
Total magnetisation
3.1591
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Be6NiRh5 Rh Ni

Computed at

2023-03-19 05:41:46.203018

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: agm005444159).

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 agm005444159
data_agm005444159
_cell_length_a     5.03505
_cell_length_b     5.03505
_cell_length_c     5.03505
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.26019
_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
  Be1 Be 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87495 0.37502 0.37502 1.00000
  Rh2 Rh 0.37502 0.37502 0.87495 1.00000
  Rh3 Rh 0.37502 0.87495 0.37502 1.00000
  Rh4 Rh 0.37502 0.37502 0.37502 1.00000
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