Navigation

HEAS Data Platform · Materials Science Database

BeNbAu

Alexandria ALEX

Alex-ID: agm003045557 · Space group: Pnma (#62)

Basic Information

Formula
BeNbAu
Alex-ID
agm003045557
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
180.28
ų
Cell a
5.9180
Å
Cell b
3.1874
Å
Cell c
9.5571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbAu
Be
4.00 · 33.3%
Nb
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-69.2547
eV
Raw total energy
-69.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
5.8226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_20_spg62

Decomposition

BeNbAu

Computed at

2023-03-24 11:00:40.014600

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: agm003045557).

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 agm003045557
data_agm003045557
_cell_length_a     5.91802
_cell_length_b     3.18744
_cell_length_c     9.55709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.27887
_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 0.86431 0.25000 0.76712 1.00000
  Be2 Be 0.63569 0.75000 0.26712 1.00000
  Be3 Be 0.13569 0.75000 0.23288 1.00000
  Be4 Be 0.36431 0.25000 0.73288 1.00000
  Nb1 Nb 0.36826 0.25000 0.42183 1.00000
  Nb2 Nb 0.13174 0.75000 0.92183 1.00000
  Nb3 Nb 0.63174 0.75000 0.57817 1.00000
  Nb4 Nb 0.86826 0.25000 0.07817 1.00000
  Au1 Au 0.89206 0.25000 0.38204 1.00000
  Au2 Au 0.60794 0.75000 0.88204 1.00000
  Au3 Au 0.10794 0.75000 0.61796 1.00000
  Au4 Au 0.39206 0.25000 0.11796 1.00000
Get direct link