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La4TbNd2Y

Alexandria ALEX

Alex-ID: agm024054430 · Space group: C2/m (#12)

Basic Information

Formula
La4TbNd2Y
Alex-ID
agm024054430
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
563.60
ų
Cell a
7.3876
Å
Cell b
7.3876
Å
Cell c
12.6613
Å
α angle
73.04
°
β angle
106.96
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbNd2Y
La
8.00 · 50.0%
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
Y
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-80.5439
eV
Raw total energy
-80.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.6445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

La2Nd La3Tb4Nd LaY2 LaNd

Computed at

2025-03-13 03:27:32

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: agm024054430).

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 agm024054430
data_agm024054430
_cell_length_a     7.38765
_cell_length_b     7.38765
_cell_length_c     12.66125
_cell_angle_alpha  73.03622
_cell_angle_beta   106.96378
_cell_angle_gamma  119.97301
_cell_volume       563.59649
_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 0.75241 0.75014 0.75142 1.00000
  La2 La 0.24986 0.24759 0.75142 1.00000
  La3 La 0.75014 0.75241 0.24858 1.00000
  La4 La 0.24759 0.24986 0.24858 1.00000
  La5 La 0.24951 0.75049 0.75178 1.00000
  La6 La 0.24901 0.75099 0.24670 1.00000
  La7 La 0.75099 0.24901 0.75330 1.00000
  La8 La 0.75049 0.24951 0.24822 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
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