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La2Tb8Nd3

Alexandria ALEX

Alex-ID: agm005607378 · Space group: P-1 (#2)

Basic Information

Formula
La2Tb8Nd3
Alex-ID
agm005607378
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.18
ų
Cell a
6.2838
Å
Cell b
6.2660
Å
Cell c
11.9851
Å
α angle
69.69
°
β angle
85.15
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb8Nd3
La
2.00 · 15.4%
Tb
8.00 · 61.5%
Nd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-60.9178
eV
Raw total energy
-60.9178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

La3Tb4Nd Tb5Nd Tb5Nd3

Computed at

2023-06-15 22:52:29.167958

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: agm005607378).

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 agm005607378
data_agm005607378
_cell_length_a     6.28375
_cell_length_b     6.26598
_cell_length_c     11.98511
_cell_angle_alpha  69.68722
_cell_angle_beta   85.15196
_cell_angle_gamma  80.40522
_cell_volume       436.18145
_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 0.76861 0.84691 0.53795 1.00000
  La2 La 0.23139 0.15309 0.46205 1.00000
  Tb1 Tb 0.07588 0.38369 0.15364 1.00000
  Tb2 Tb 0.92412 0.61631 0.84636 1.00000
  Tb3 Tb 0.15455 0.76966 0.30655 1.00000
  Tb4 Tb 0.84545 0.23034 0.69345 1.00000
  Tb5 Tb 0.38364 0.92227 0.76971 1.00000
  Tb6 Tb 0.30819 0.53643 0.61676 1.00000
  Tb7 Tb 0.69181 0.46357 0.38324 1.00000
  Tb8 Tb 0.61636 0.07773 0.23029 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.46267 0.30791 0.92257 1.00000
  Nd3 Nd 0.53733 0.69209 0.07743 1.00000
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