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Ac3CoBi

Alexandria ALEX

Alex-ID: agm005771824 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3CoBi
Alex-ID
agm005771824
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.49
ų
Cell a
5.4819
Å
Cell b
7.7271
Å
Cell c
9.0676
Å
α angle
115.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CoBi
Ac
6.00 · 60.0%
Co
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-50.3326
eV
Raw total energy
-50.3326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
7.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

Ac3Co AcCo AcBi

Computed at

2023-07-03 09:53:37.868843

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: agm005771824).

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 agm005771824
data_agm005771824
_cell_length_a     5.48195
_cell_length_b     7.72708
_cell_length_c     9.06763
_cell_angle_alpha  115.21907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.48908
_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 0.50000 0.26210 0.00000 1.00000
  Ac2 Ac 0.00000 0.86536 0.73071 1.00000
  Ac3 Ac 0.50000 0.73790 1.00000 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Ac5 Ac 0.00000 0.13464 0.26929 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.13266 0.26532 1.00000
  Co2 Co 0.50000 0.86734 0.73468 1.00000
  Bi1 Bi 0.00000 0.63736 0.27471 1.00000
  Bi2 Bi 0.00000 0.36264 0.72529 1.00000
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