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BAu2C

Alexandria ALEX

Alex-ID: agm002090708 · Space group: P1 (#1)

Basic Information

Formula
BAu2C
Alex-ID
agm002090708
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
62.97
ų
Cell a
2.8107
Å
Cell b
5.0502
Å
Cell c
5.0366
Å
α angle
107.42
°
β angle
104.07
°
γ angle
102.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BAu2C
C
1.00 · 25.0%
B
1.00 · 25.0%
Au
2.00 · 50.0%

Energy & Stability

Energy above hull
0.5534
eV/atom
Formation energy
0.5216
eV/atom
Corrected total energy
-20.3697
eV
Raw total energy
-20.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3394_spg1

Decomposition

C Au B4C

Computed at

2021-09-26 09:30:45

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: agm002090708).

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 agm002090708
data_agm002090708
_cell_length_a     2.81073
_cell_length_b     5.05018
_cell_length_c     5.03659
_cell_angle_alpha  107.41649
_cell_angle_beta   104.07015
_cell_angle_gamma  102.20923
_cell_volume       62.97078
_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
  C1 C 0.75398 0.74749 0.38407 1.00000
  B1 B 0.25775 0.67821 0.45721 1.00000
  Au1 Au 0.91874 0.18837 0.35668 1.00000
  Au2 Au 0.46454 0.62212 0.89848 1.00000
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