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BeNbAg

Alexandria ALEX

Alex-ID: agm003045503 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BeNbAg
Alex-ID
agm003045503
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.06
ų
Cell a
7.1277
Å
Cell b
2.7800
Å
Cell c
4.7154
Å
α angle
90.62
°
β angle
78.00
°
γ angle
80.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbAg
Be
2.00 · 33.3%
Nb
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2711
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-32.3978
eV
Raw total energy
-32.3978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
4.0819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1392_spg8

Decomposition

Be3Nb Be2Nb3 Ag

Computed at

2015-06-11 19:02:23

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: agm003045503).

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 agm003045503
data_agm003045503
_cell_length_a     7.12767
_cell_length_b     2.78001
_cell_length_c     4.71537
_cell_angle_alpha  90.61832
_cell_angle_beta   78.00318
_cell_angle_gamma  80.54541
_cell_volume       90.05511
_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 0.21081 0.25476 0.70891 1.00000
  Be2 Be 0.79814 0.42600 0.35150 1.00000
  Nb1 Nb 0.12118 0.68514 0.24644 1.00000
  Nb2 Nb 0.88740 0.99548 0.81421 1.00000
  Ag1 Ag 0.50195 0.60450 0.78229 1.00000
  Ag2 Ag 0.50658 0.07538 0.27902 1.00000
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