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La(Y3Co)2

Alexandria ALEX

Alex-ID: agm005697915 · Space group: Immm (#71)

Basic Information

Formula
La(Y3Co)2
Alex-ID
agm005697915
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.56
ų
Cell a
8.6206
Å
Cell b
8.6206
Å
Cell c
8.6206
Å
α angle
109.14
°
β angle
106.42
°
γ angle
112.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Y3Co)2
La
2.00 · 11.1%
Y
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-116.3538
eV
Raw total energy
-116.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.9908
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

LaY2Co LaY2 Y3Co

Computed at

2023-07-06 22:12:40.161049

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: agm005697915).

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 agm005697915
data_agm005697915
_cell_length_a     8.62064
_cell_length_b     8.62064
_cell_length_c     8.62064
_cell_angle_alpha  109.14407
_cell_angle_beta   106.41751
_cell_angle_gamma  112.91846
_cell_volume       491.56141
_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 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.48989 0.29784 0.19205 1.00000
  Y2 Y 0.51011 0.70216 0.80795 1.00000
  Y3 Y 0.89421 0.70216 0.19205 1.00000
  Y4 Y 0.10579 0.29784 0.80795 1.00000
  Y5 Y 0.23100 0.78008 0.01108 1.00000
  Y6 Y 0.76900 0.21992 0.98892 1.00000
  Y7 Y 0.76900 0.78008 0.54908 1.00000
  Y8 Y 0.23100 0.21992 0.45092 1.00000
  Y9 Y 0.30255 0.99614 0.69358 1.00000
  Y10 Y 0.69745 0.00386 0.30642 1.00000
  Y11 Y 0.69745 0.39103 0.69358 1.00000
  Y12 Y 0.30255 0.60897 0.30642 1.00000
  Co1 Co 0.50000 0.39001 0.89001 1.00000
  Co2 Co 0.50000 0.60999 0.10999 1.00000
  Co3 Co 0.38802 1.00000 0.38802 1.00000
  Co4 Co 0.61198 0.00000 0.61198 1.00000
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