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La3V2Co7

Alexandria ALEX

Alex-ID: agm101658298 · Space group: R-3m (#166)

Basic Information

Formula
La3V2Co7
Alex-ID
agm101658298
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.43
ų
Cell a
8.4080
Å
Cell b
8.4080
Å
Cell c
8.4080
Å
α angle
36.63
°
β angle
36.63
°
γ angle
36.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3V2Co7
La
3.00 · 25.0%
V
2.00 · 16.7%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.0639
eV/atom
Corrected total energy
-83.6523
eV
Raw total energy
-83.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.7538
Total magnetisation
0.0286
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

V2Co La7Co3 VCo3

Computed at

2025-05-17 16:17:54

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: agm101658298).

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 agm101658298
data_agm101658298
_cell_length_a     8.40797
_cell_length_b     8.40797
_cell_length_c     8.40797
_cell_angle_alpha  36.62562
_cell_angle_beta   36.62562
_cell_angle_gamma  36.62562
_cell_volume       189.42664
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.85665 0.85665 0.85665 1.00000
  La3 La 0.14335 0.14335 0.14335 1.00000
  V1 V 0.67187 0.67187 0.67187 1.00000
  V2 V 0.32813 0.32813 0.32813 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.43215 0.43215 0.90324 1.00000
  Co3 Co 0.90324 0.43215 0.43215 1.00000
  Co4 Co 0.43215 0.90324 0.43215 1.00000
  Co5 Co 0.56785 0.56785 0.09676 1.00000
  Co6 Co 0.56785 0.09676 0.56785 1.00000
  Co7 Co 0.09676 0.56785 0.56785 1.00000
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