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LaNd4Y5

Alexandria ALEX

Alex-ID: agm006022845 · Space group: C2/m (#12)

Basic Information

Formula
LaNd4Y5
Alex-ID
agm006022845
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.32
ų
Cell a
3.5854
Å
Cell b
11.2679
Å
Cell c
8.9278
Å
α angle
90.17
°
β angle
101.60
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd4Y5
La
1.00 · 10.0%
Nd
4.00 · 40.0%
Y
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
0.1916
eV/atom
Corrected total energy
-54.4167
eV
Raw total energy
-54.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
15.6005
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2023-10-18 09:45:55

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: agm006022845).

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 agm006022845
data_agm006022845
_cell_length_a     3.58544
_cell_length_b     11.26793
_cell_length_c     8.92785
_cell_angle_alpha  90.16510
_cell_angle_beta   101.60449
_cell_angle_gamma  90.01445
_cell_volume       353.31501
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.65272 0.25008 0.30716 1.00000
  Nd2 Nd 0.96963 0.25164 0.94097 1.00000
  Nd3 Nd 0.34728 0.74992 0.69284 1.00000
  Nd4 Nd 0.03037 0.74836 0.05903 1.00000
  Y1 Y 0.17345 0.55320 0.34775 1.00000
  Y2 Y 0.17524 0.94168 0.35202 1.00000
  Y3 Y 0.82476 0.05832 0.64798 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.82655 0.44680 0.65225 1.00000
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