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Ac3La3In2Co

Alexandria ALEX

Alex-ID: agm033462940 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac3La3In2Co
Alex-ID
agm033462940
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
294.03
ų
Cell a
9.2260
Å
Cell b
9.2260
Å
Cell c
3.9888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La3In2Co
Ac
3.00 · 33.3%
La
3.00 · 33.3%
In
2.00 · 22.2%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-41.7742
eV
Raw total energy
-41.7742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1316
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ac4LaIn3 Ac3Co La3InCo Ac

Computed at

2025-01-14 11:24:09

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: agm033462940).

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 agm033462940
data_agm033462940
_cell_length_a     9.22604
_cell_length_b     9.22604
_cell_length_c     3.98875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       294.03447
_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 0.00000 0.76541 0.50000 1.00000
  Ac2 Ac 0.23459 0.23459 0.50000 1.00000
  Ac3 Ac 0.76541 0.00000 0.50000 1.00000
  La1 La 0.40580 0.00000 0.00000 1.00000
  La2 La 0.59420 0.59420 0.00000 1.00000
  La3 La 0.00000 0.40580 0.00000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  In2 In 0.33333 0.66667 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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