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AgBC

Alexandria ALEX

Alex-ID: agm003036635 · Space group: Immm (#71)

Basic Information

Formula
AgBC
Alex-ID
agm003036635
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
82.57
ų
Cell a
6.5129
Å
Cell b
3.6921
Å
Cell c
3.7564
Å
α angle
89.97
°
β angle
73.11
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBC
C
2.00 · 33.3%
B
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5897
eV/atom
Formation energy
0.5472
eV/atom
Corrected total energy
-34.2220
eV
Raw total energy
-34.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
0.9258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_922_spg71

Decomposition

B4C Ag C

Computed at

2023-03-28 08:42:20.763073

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: agm003036635).

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 agm003036635
data_agm003036635
_cell_length_a     6.51290
_cell_length_b     3.69212
_cell_length_c     3.75643
_cell_angle_alpha  89.97432
_cell_angle_beta   73.10824
_cell_angle_gamma  106.41699
_cell_volume       82.57158
_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 0.66026 0.04581 0.24115 1.00000
  C2 C 0.66041 0.04584 0.88347 1.00000
  B1 B 0.66047 0.30913 0.56213 1.00000
  B2 B 0.66020 0.78253 0.56246 1.00000
  Ag1 Ag 0.04983 0.74065 0.36932 1.00000
  Ag2 Ag 0.27082 0.35074 0.75723 1.00000
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