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BePAu

Alexandria ALEX

Alex-ID: agm003045995 · Space group: Cmcm (#63)

Basic Information

Formula
BePAu
Alex-ID
agm003045995
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.63
ų
Cell a
8.2165
Å
Cell b
3.5103
Å
Cell c
6.7134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePAu
P
4.00 · 33.3%
Au
4.00 · 33.3%
Be
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-49.9519
eV
Raw total energy
-49.9519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1614
eV
DOS at Fermi level
1.9068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_485_spg63

Decomposition

Be3Au5 BeAu3 BeP2

Computed at

2015-08-18 04:05:51

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: agm003045995).

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 agm003045995
data_agm003045995
_cell_length_a     8.21650
_cell_length_b     3.51025
_cell_length_c     6.71337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.62701
_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
  P1 P 0.24996 0.25000 0.25441 1.00000
  P2 P 0.25004 0.75000 0.75441 1.00000
  P3 P 0.75004 0.75000 0.74559 1.00000
  P4 P 0.74996 0.25000 0.24559 1.00000
  Au1 Au 0.99996 0.25000 0.74894 1.00000
  Au2 Au 0.50004 0.75000 0.24894 1.00000
  Au3 Au 0.00004 0.75000 0.25106 1.00000
  Au4 Au 0.49996 0.25000 0.75106 1.00000
  Be1 Be 0.74924 0.25000 0.55992 1.00000
  Be2 Be 0.75076 0.75000 0.05992 1.00000
  Be3 Be 0.25076 0.75000 0.44008 1.00000
  Be4 Be 0.24924 0.25000 0.94008 1.00000
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