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AcCo3SiB

Alexandria ALEX

Alex-ID: agm005043617 · Space group: Cmcm (#63)

Basic Information

Formula
AcCo3SiB
Alex-ID
agm005043617
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.87
ų
Cell a
5.5637
Å
Cell b
5.5488
Å
Cell c
6.3948
Å
α angle
115.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCo3SiB
Ac
2.00 · 16.7%
Co
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-78.7992
eV
Raw total energy
-78.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

Ac(Co2B)6 Ac(CoSi)2 AcCoSi

Computed at

2022-07-05 11:39:19.307300

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: agm005043617).

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 agm005043617
data_agm005043617
_cell_length_a     5.56368
_cell_length_b     5.54876
_cell_length_c     6.39485
_cell_angle_alpha  115.71191
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.87184
_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
  Ac1 Ac 0.75000 0.25296 0.50592 1.00000
  Ac2 Ac 0.25000 0.74704 0.49408 1.00000
  Co1 Co 0.25000 0.19872 0.39744 1.00000
  Co2 Co 0.00000 0.24109 1.00000 1.00000
  Co3 Co 0.50000 0.75891 0.00000 1.00000
  Co4 Co 0.50000 0.24109 1.00000 1.00000
  Co5 Co 0.00000 0.75891 0.00000 1.00000
  Co6 Co 0.75000 0.80128 0.60256 1.00000
  Si1 Si 0.25000 0.39787 0.79575 1.00000
  Si2 Si 0.75000 0.60213 0.20425 1.00000
  B1 B 0.25000 0.02957 0.05915 1.00000
  B2 B 0.75000 0.97043 0.94085 1.00000
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