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La2Nd7Y

Alexandria ALEX

Alex-ID: agm012269008 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd7Y
Alex-ID
agm012269008
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.64
ų
Cell a
8.9760
Å
Cell b
8.9760
Å
Cell c
11.8059
Å
α angle
71.07
°
β angle
71.07
°
γ angle
23.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd7Y
La
2.00 · 20.0%
Nd
7.00 · 70.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
0.0411
eV/atom
Corrected total energy
-49.3136
eV
Raw total energy
-49.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.7291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_330_spg12

Decomposition

La3Nd5 NdY2 Nd

Computed at

2024-06-28 07:55:56.806750

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: agm012269008).

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 agm012269008
data_agm012269008
_cell_length_a     8.97595
_cell_length_b     8.97595
_cell_length_c     11.80589
_cell_angle_alpha  71.07366
_cell_angle_beta   71.07366
_cell_angle_gamma  23.20465
_cell_volume       353.63645
_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 0.30837 0.30837 0.08799 1.00000
  La2 La 0.69163 0.69163 0.91201 1.00000
  Nd1 Nd 0.70671 0.70671 0.39210 1.00000
  Nd2 Nd 0.29329 0.29329 0.60790 1.00000
  Nd3 Nd 0.89536 0.89536 0.79872 1.00000
  Nd4 Nd 0.10464 0.10464 0.20128 1.00000
  Nd5 Nd 0.58676 0.58676 0.70700 1.00000
  Nd6 Nd 0.41324 0.41324 0.29300 1.00000
  Nd7 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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