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La2Tb2Nd5

Alexandria ALEX

Alex-ID: agm009730140 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb2Nd5
Alex-ID
agm009730140
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.24
ų
Cell a
6.3549
Å
Cell b
6.3549
Å
Cell c
11.0235
Å
α angle
73.33
°
β angle
73.33
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Nd5
La
2.00 · 22.2%
Tb
2.00 · 22.2%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-42.7989
eV
Raw total energy
-42.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_920_spg8

Decomposition

La3Nd5 Tb5Nd3 Nd

Computed at

2024-05-04 09:04:47.338699

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: agm009730140).

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 agm009730140
data_agm009730140
_cell_length_a     6.35488
_cell_length_b     6.35488
_cell_length_c     11.02353
_cell_angle_alpha  73.32640
_cell_angle_beta   73.32640
_cell_angle_gamma  48.23976
_cell_volume       315.24105
_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 0.33220 0.33220 0.05789 1.00000
  La2 La 0.66780 0.66780 0.94211 1.00000
  Tb1 Tb 0.33175 0.33175 0.39149 1.00000
  Tb2 Tb 0.66825 0.66825 0.60851 1.00000
  Nd1 Nd 0.33636 0.33636 0.71724 1.00000
  Nd2 Nd 0.66364 0.66364 0.28276 1.00000
  Nd3 Nd 0.00238 0.00238 0.83048 1.00000
  Nd4 Nd 0.99762 0.99762 0.16952 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
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