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La7Ce2Y

Alexandria ALEX

Alex-ID: agm044687069 · Space group: P-1 (#2)

Basic Information

Formula
La7Ce2Y
Alex-ID
agm044687069
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.94
ų
Cell a
6.3617
Å
Cell b
6.3170
Å
Cell c
9.6714
Å
α angle
102.72
°
β angle
109.18
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Ce2Y
La
7.00 · 70.0%
Ce
2.00 · 20.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0604
eV/atom
Corrected total energy
-52.2193
eV
Raw total energy
-52.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.6360
Total magnetisation
2.3689
μB

Additional Information

Prototype ID

AB2C7_526_spg2

Decomposition

La7Y Ce

Computed at

2025-03-09 10:09:13

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: agm044687069).

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 agm044687069
data_agm044687069
_cell_length_a     6.36175
_cell_length_b     6.31698
_cell_length_c     9.67143
_cell_angle_alpha  102.72291
_cell_angle_beta   109.18288
_cell_angle_gamma  99.51899
_cell_volume       345.94438
_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 0.40666 0.49893 0.29714 1.00000
  La2 La 0.59334 0.50107 0.70286 1.00000
  La3 La 0.19882 0.99980 0.39848 1.00000
  La4 La 0.80118 0.00020 0.60152 1.00000
  La5 La 0.79005 0.49169 0.09852 1.00000
  La6 La 0.20995 0.50831 0.90148 1.00000
  La7 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.59953 0.99945 0.19091 1.00000
  Ce2 Ce 0.40047 0.00055 0.80909 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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