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La5Y3C

Alexandria ALEX

Alex-ID: agm072806590 · Space group: Pmmm (#47)

Basic Information

Formula
La5Y3C
Alex-ID
agm072806590
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
291.01
ų
Cell a
5.0964
Å
Cell b
7.6155
Å
Cell c
7.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y3C
La
5.00 · 55.6%
Y
3.00 · 33.3%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-53.1009
eV
Raw total energy
-53.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.1524
Total magnetisation
0.0135
μB

Additional Information

Prototype ID

AB3C5_344_spg8

Decomposition

La7Y LaY2 Y2C

Computed at

2024-09-23 21:02:06.254546

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: agm072806590).

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 agm072806590
data_agm072806590
_cell_length_a     5.09638
_cell_length_b     7.61554
_cell_length_c     7.49805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.01232
_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 0.00000 1.00000
  La2 La 0.50000 0.24016 0.23778 1.00000
  La3 La 0.50000 0.75984 0.76222 1.00000
  La4 La 0.50000 0.24016 0.76222 1.00000
  La5 La 0.50000 0.75984 0.23778 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
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