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AcLaCo

Alexandria ALEX

Alex-ID: agm005605299 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLaCo
Alex-ID
agm005605299
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.84
ų
Cell a
4.1560
Å
Cell b
7.1708
Å
Cell c
7.8308
Å
α angle
116.30
°
β angle
105.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaCo
Ac
2.00 · 33.3%
La
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-32.6949
eV
Raw total energy
-32.6949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.4396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_521_spg12

Decomposition

Ac3Co LaCo La7Co3

Computed at

2023-06-17 06:11:58.859098

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: agm005605299).

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 agm005605299
data_agm005605299
_cell_length_a     4.15602
_cell_length_b     7.17080
_cell_length_c     7.83081
_cell_angle_alpha  116.29901
_cell_angle_beta   105.38854
_cell_angle_gamma  90.00000
_cell_volume       199.84227
_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 0.86580 0.19709 0.73161 1.00000
  Ac2 Ac 0.13420 0.80291 0.26839 1.00000
  La1 La 0.35835 0.68765 0.71671 1.00000
  La2 La 0.64165 0.31235 0.28329 1.00000
  Co1 Co 0.24723 0.25650 0.49446 1.00000
  Co2 Co 0.75277 0.74350 0.50554 1.00000
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