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BeNbRh2

Alexandria ALEX

Alex-ID: agm002802004 · Space group: I-42d (#122)

Basic Information

Formula
BeNbRh2
Alex-ID
agm002802004
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
113.97
ų
Cell a
6.6120
Å
Cell b
6.6120
Å
Cell c
5.3531
Å
α angle
51.86
°
β angle
51.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbRh2
Be
2.00 · 25.0%
Nb
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-57.8222
eV
Raw total energy
-57.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

BeNb4Rh5 Be3NbRh4

Computed at

2016-12-20 05:30:01

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: agm002802004).

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 agm002802004
data_agm002802004
_cell_length_a     6.61202
_cell_length_b     6.61202
_cell_length_c     5.35308
_cell_angle_alpha  51.85965
_cell_angle_beta   51.85965
_cell_angle_gamma  90.00000
_cell_volume       113.97202
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.55683 0.12500 0.25000 1.00000
  Rh2 Rh 0.19317 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.44317 0.75000 1.00000
  Rh4 Rh 0.87500 0.80683 0.75000 1.00000
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