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BeNbPd

Alexandria ALEX

Alex-ID: agm005674858 · Space group: P2_1/m (#11)

Basic Information

Formula
BeNbPd
Alex-ID
agm005674858
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
248.20
ų
Cell a
3.3978
Å
Cell b
6.5416
Å
Cell c
11.1670
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbPd
Be
6.00 · 33.3%
Nb
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-120.2698
eV
Raw total energy
-120.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.3439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Be2Nb3 Nb15Pd BePd

Computed at

2023-06-16 22:14:03.529337

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: agm005674858).

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 agm005674858
data_agm005674858
_cell_length_a     3.39779
_cell_length_b     6.54161
_cell_length_c     11.16701
_cell_angle_alpha  89.61064
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.20308
_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 0.25000 0.76185 0.92026 1.00000
  Be2 Be 0.75000 0.27581 0.74975 1.00000
  Be3 Be 0.75000 0.75851 0.58790 1.00000
  Be4 Be 0.75000 0.23815 0.07974 1.00000
  Be5 Be 0.25000 0.24149 0.41210 1.00000
  Be6 Be 0.25000 0.72419 0.25025 1.00000
  Nb1 Nb 0.75000 0.53166 0.38811 1.00000
  Nb2 Nb 0.25000 0.97833 0.71039 1.00000
  Nb3 Nb 0.75000 0.02167 0.28961 1.00000
  Nb4 Nb 0.75000 0.64325 0.07721 1.00000
  Nb5 Nb 0.25000 0.46834 0.61189 1.00000
  Nb6 Nb 0.25000 0.35675 0.92279 1.00000
  Pd1 Pd 0.25000 0.98840 0.09688 1.00000
  Pd2 Pd 0.25000 0.85100 0.45723 1.00000
  Pd3 Pd 0.75000 0.63597 0.79277 1.00000
  Pd4 Pd 0.75000 0.14900 0.54277 1.00000
  Pd5 Pd 0.25000 0.36403 0.20723 1.00000
  Pd6 Pd 0.75000 0.01160 0.90312 1.00000
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