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La4Co3

Alexandria ALEX

Alex-ID: agm010170645 · Space group: R-3 (#148)

Basic Information

Formula
La4Co3
Alex-ID
agm010170645
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.49
ų
Cell a
7.5292
Å
Cell b
7.5292
Å
Cell c
7.5292
Å
α angle
109.23
°
β angle
109.23
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Co3
La
8.00 · 57.1%
Co
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-82.4147
eV
Raw total energy
-82.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
14.6645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

LaCo La7Co3

Computed at

2024-05-11 01:54:37.869227

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: agm010170645).

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 agm010170645
data_agm010170645
_cell_length_a     7.52918
_cell_length_b     7.52918
_cell_length_c     7.52918
_cell_angle_alpha  109.22834
_cell_angle_beta   109.22834
_cell_angle_gamma  109.22834
_cell_volume       331.48621
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.78017 0.19235 0.67387 1.00000
  La4 La 0.19235 0.67387 0.78017 1.00000
  La5 La 0.67387 0.78017 0.19235 1.00000
  La6 La 0.21983 0.80765 0.32613 1.00000
  La7 La 0.80765 0.32613 0.21983 1.00000
  La8 La 0.32613 0.21983 0.80765 1.00000
  Co1 Co 0.54584 0.92485 0.82736 1.00000
  Co2 Co 0.92485 0.82736 0.54584 1.00000
  Co3 Co 0.82736 0.54584 0.92485 1.00000
  Co4 Co 0.45416 0.07515 0.17264 1.00000
  Co5 Co 0.07515 0.17264 0.45416 1.00000
  Co6 Co 0.17264 0.45416 0.07515 1.00000
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