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La3(TbNd)4

Alexandria ALEX

Alex-ID: agm008917398 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3(TbNd)4
Alex-ID
agm008917398
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.72
ų
Cell a
6.3333
Å
Cell b
6.3333
Å
Cell c
17.1192
Å
α angle
90.14
°
β angle
90.14
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TbNd)4
La
3.00 · 27.3%
Tb
4.00 · 36.4%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-52.1839
eV
Raw total energy
-52.1839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

La3Tb4Nd LaTb4Nd3 LaNd

Computed at

2024-05-10 01:33:33.970372

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: agm008917398).

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 agm008917398
data_agm008917398
_cell_length_a     6.33328
_cell_length_b     6.33328
_cell_length_c     17.11922
_cell_angle_alpha  90.14435
_cell_angle_beta   90.14435
_cell_angle_gamma  33.57316
_cell_volume       379.72283
_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 0.81773 0.81773 0.27474 1.00000
  La2 La 0.18227 0.18227 0.72526 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.54548 0.54548 0.18366 1.00000
  Tb2 Tb 0.63704 0.63704 0.54424 1.00000
  Tb3 Tb 0.36296 0.36296 0.45576 1.00000
  Tb4 Tb 0.45452 0.45452 0.81634 1.00000
  Nd1 Nd 0.27144 0.27144 0.09192 1.00000
  Nd2 Nd 0.72856 0.72856 0.90808 1.00000
  Nd3 Nd 0.91001 0.91001 0.63417 1.00000
  Nd4 Nd 0.08999 0.08999 0.36583 1.00000
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