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AcCo2B

Alexandria ALEX

Alex-ID: agm005752106 · Space group: Cmcm (#63)

Basic Information

Formula
AcCo2B
Alex-ID
agm005752106
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.66
ų
Cell a
3.7144
Å
Cell b
8.0954
Å
Cell c
8.8376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCo2B
Ac
4.00 · 25.0%
Co
8.00 · 50.0%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2440
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-100.4015
eV
Raw total energy
-100.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.9795
Total magnetisation
2.0334
μB

Additional Information

Prototype ID

ABC2_9023_spg63

Decomposition

Ac(Co2B)6 Ac(CoB)2 AcCo

Computed at

2023-07-11 19:40:17.458872

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: agm005752106).

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 agm005752106
data_agm005752106
_cell_length_a     3.71442
_cell_length_b     8.09535
_cell_length_c     8.83760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.26274
_cell_volume       258.65503
_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 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.66841 0.33683 0.25000 1.00000
  Ac4 Ac 0.33159 0.66317 0.75000 1.00000
  Co1 Co 0.13844 0.27688 0.75000 1.00000
  Co2 Co 0.01190 0.02380 0.25000 1.00000
  Co3 Co 0.86156 0.72312 0.25000 1.00000
  Co4 Co 0.98810 0.97620 0.75000 1.00000
  Co5 Co 0.28780 0.57561 0.41588 1.00000
  Co6 Co 0.71220 0.42439 0.58412 1.00000
  Co7 Co 0.71220 0.42439 0.91588 1.00000
  Co8 Co 0.28780 0.57561 0.08412 1.00000
  B1 B 0.82255 0.64509 0.46317 1.00000
  B2 B 0.17745 0.35491 0.96317 1.00000
  B3 B 0.82255 0.64509 0.03683 1.00000
  B4 B 0.17745 0.35491 0.53683 1.00000
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