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La2Tb3Nd7

Alexandria ALEX

Alex-ID: agm024907574 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb3Nd7
Alex-ID
agm024907574
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.39
ų
Cell a
17.8759
Å
Cell b
17.8759
Å
Cell c
6.3206
Å
α angle
86.53
°
β angle
93.47
°
γ angle
168.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb3Nd7
La
2.00 · 16.7%
Tb
3.00 · 25.0%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-56.9454
eV
Raw total energy
-56.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.9311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_156_spg2

Decomposition

La3Nd5 Tb5Nd3 Nd

Computed at

2025-03-05 05:20:12

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: agm024907574).

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 agm024907574
data_agm024907574
_cell_length_a     17.87588
_cell_length_b     17.87588
_cell_length_c     6.32063
_cell_angle_alpha  86.53050
_cell_angle_beta   93.46950
_cell_angle_gamma  168.02208
_cell_volume       418.38892
_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 0.66653 0.33347 0.38556 1.00000
  La2 La 0.33347 0.66653 0.61444 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16666 0.83334 0.89056 1.00000
  Tb3 Tb 0.83334 0.16666 0.10944 1.00000
  Nd1 Nd 0.25124 0.74876 0.25017 1.00000
  Nd2 Nd 0.74876 0.25124 0.74983 1.00000
  Nd3 Nd 0.58374 0.41626 0.69407 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.41626 0.58374 0.30593 1.00000
  Nd6 Nd 0.91773 0.08227 0.80610 1.00000
  Nd7 Nd 0.08227 0.91773 0.19390 1.00000
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