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La5(NdY6)2

Alexandria ALEX

Alex-ID: agm005653874 · Space group: C2/m (#12)

Basic Information

Formula
La5(NdY6)2
Alex-ID
agm005653874
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.48
ų
Cell a
7.2225
Å
Cell b
15.0296
Å
Cell c
16.4148
Å
α angle
154.03
°
β angle
90.00
°
γ angle
103.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(NdY6)2
La
5.00 · 26.3%
Nd
2.00 · 10.5%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-109.7796
eV
Raw total energy
-109.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_533_spg2

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2023-06-26 20:08:00.218281

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: agm005653874).

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 agm005653874
data_agm005653874
_cell_length_a     7.22255
_cell_length_b     15.02957
_cell_length_c     16.41478
_cell_angle_alpha  154.02551
_cell_angle_beta   90.00025
_cell_angle_gamma  103.90237
_cell_volume       652.47961
_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 0.25066 0.50131 0.49968 1.00000
  La2 La 0.50261 0.00522 0.40743 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.49739 0.99478 0.59257 1.00000
  La5 La 0.74934 0.49869 0.50032 1.00000
  Nd1 Nd 0.75094 1.00000 1.00000 1.00000
  Nd2 Nd 0.24906 0.00000 0.00000 1.00000
  Y1 Y 0.96272 0.92543 0.11951 1.00000
  Y2 Y 0.02068 0.56137 0.95282 1.00000
  Y3 Y 0.54070 0.56137 0.95282 1.00000
  Y4 Y 0.04399 0.59616 0.38481 1.00000
  Y5 Y 0.55218 0.59616 0.38481 1.00000
  Y6 Y 0.53898 0.07797 0.88060 1.00000
  Y7 Y 0.46102 0.92203 0.11940 1.00000
  Y8 Y 0.95601 0.40384 0.61519 1.00000
  Y9 Y 0.44782 0.40384 0.61519 1.00000
  Y10 Y 0.97932 0.43863 0.04718 1.00000
  Y11 Y 0.45930 0.43863 0.04718 1.00000
  Y12 Y 0.03728 0.07457 0.88049 1.00000
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