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Be2Nb2GaRu5

Alexandria ALEX

Alex-ID: agm005134496 · Space group: P4/mbm (#127)

Basic Information

Formula
Be2Nb2GaRu5
Alex-ID
agm005134496
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.42
ų
Cell a
3.1358
Å
Cell b
9.2863
Å
Cell c
9.2863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Nb2GaRu5
Be
4.00 · 20.0%
Nb
4.00 · 20.0%
Ga
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-160.8282
eV
Raw total energy
-160.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Be2Nb3Ru5 Be3Ru2 NbGaRu2 Ru

Computed at

2022-07-14 15:07:04.602009

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: agm005134496).

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 agm005134496
data_agm005134496
_cell_length_a     3.13580
_cell_length_b     9.28631
_cell_length_c     9.28631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.41714
_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 0.00000 0.12420 0.62420 1.00000
  Be2 Be 0.00000 0.87580 0.37580 1.00000
  Be3 Be 0.00000 0.62420 0.87580 1.00000
  Be4 Be 0.00000 0.37580 0.12420 1.00000
  Nb1 Nb 0.00000 0.67447 0.17447 1.00000
  Nb2 Nb 0.00000 0.32553 0.82553 1.00000
  Nb3 Nb 0.00000 0.17447 0.32553 1.00000
  Nb4 Nb 0.00000 0.82553 0.67447 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.20794 0.07251 1.00000
  Ru2 Ru 0.50000 0.79206 0.92749 1.00000
  Ru3 Ru 0.50000 0.07251 0.79206 1.00000
  Ru4 Ru 0.50000 0.70794 0.42749 1.00000
  Ru5 Ru 0.50000 0.92749 0.20794 1.00000
  Ru6 Ru 0.50000 0.29206 0.57251 1.00000
  Ru7 Ru 0.50000 0.57251 0.70794 1.00000
  Ru8 Ru 0.50000 0.42749 0.29206 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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