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La3Tb3Nd4

Alexandria ALEX

Alex-ID: agm005688904 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Tb3Nd4
Alex-ID
agm005688904
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
356.48
ų
Cell a
3.8497
Å
Cell b
9.6229
Å
Cell c
9.6229
Å
α angle
89.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb3Nd4
La
3.00 · 30.0%
Tb
3.00 · 30.0%
Nd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
0.0885
eV/atom
Corrected total energy
-46.8837
eV
Raw total energy
-46.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
12.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

La3Tb4Nd LaTb4Nd3 LaNd

Computed at

2023-06-29 08:35:30.143227

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: agm005688904).

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 agm005688904
data_agm005688904
_cell_length_a     3.84970
_cell_length_b     9.62293
_cell_length_c     9.62293
_cell_angle_alpha  89.69133
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.48001
_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 0.00000 0.50576 0.00322 1.00000
  La2 La 0.00000 0.99678 0.49424 1.00000
  La3 La 0.50000 0.17001 0.82999 1.00000
  Tb1 Tb 0.50000 0.82922 0.17078 1.00000
  Tb2 Tb 0.50000 0.33175 0.32956 1.00000
  Tb3 Tb 0.50000 0.67044 0.66825 1.00000
  Nd1 Nd 0.00000 0.62759 0.37241 1.00000
  Nd2 Nd 0.00000 0.37453 0.62547 1.00000
  Nd3 Nd 0.00000 0.86791 0.87399 1.00000
  Nd4 Nd 0.00000 0.12601 0.13209 1.00000
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