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Be2V2Rh

Alexandria ALEX

Alex-ID: agm002962033 · Space group: P4/mbm (#127)

Basic Information

Formula
Be2V2Rh
Alex-ID
agm002962033
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
113.23
ų
Cell a
5.9301
Å
Cell b
5.9301
Å
Cell c
3.2199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2V2Rh
Be
4.00 · 40.0%
Rh
2.00 · 20.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.2708
eV/atom
Corrected total energy
-68.7904
eV
Raw total energy
-68.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5941
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Be3VRh4 V3Rh Be8V3Rh

Computed at

2020-06-24 01:28:12

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: agm002962033).

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 agm002962033
data_agm002962033
_cell_length_a     5.93013
_cell_length_b     5.93013
_cell_length_c     3.21994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.23406
_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 0.37347 0.87347 0.00000 1.00000
  Be2 Be 0.87347 0.62653 0.00000 1.00000
  Be3 Be 0.62653 0.12653 0.00000 1.00000
  Be4 Be 0.12653 0.37347 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  V1 V 0.16780 0.66780 0.50000 1.00000
  V2 V 0.66780 0.83220 0.50000 1.00000
  V3 V 0.83220 0.33220 0.50000 1.00000
  V4 V 0.33220 0.16780 0.50000 1.00000
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