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La2Tb5Nd2

Alexandria ALEX

Alex-ID: agm009997604 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb5Nd2
Alex-ID
agm009997604
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.74
ų
Cell a
6.2867
Å
Cell b
6.2867
Å
Cell c
10.8938
Å
α angle
73.16
°
β angle
73.16
°
γ angle
48.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Nd2
La
2.00 · 22.2%
Tb
5.00 · 55.6%
Nd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-42.3354
eV
Raw total energy
-42.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

La3Tb4Nd Tb5Nd Tb5Nd3

Computed at

2024-05-10 00:22:08.706690

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: agm009997604).

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 agm009997604
data_agm009997604
_cell_length_a     6.28671
_cell_length_b     6.28671
_cell_length_c     10.89385
_cell_angle_alpha  73.15626
_cell_angle_beta   73.15626
_cell_angle_gamma  48.28032
_cell_volume       304.73832
_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 0.66731 0.66731 0.94450 1.00000
  La2 La 0.33269 0.33269 0.05550 1.00000
  Tb1 Tb 0.66494 0.66494 0.28016 1.00000
  Tb2 Tb 0.33506 0.33506 0.71984 1.00000
  Tb3 Tb 0.99814 0.99814 0.16985 1.00000
  Tb4 Tb 0.00186 0.00186 0.83015 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66559 0.66559 0.61011 1.00000
  Nd2 Nd 0.33441 0.33441 0.38989 1.00000
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