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La2Tb4Nd5

Alexandria ALEX

Alex-ID: agm005645080 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb4Nd5
Alex-ID
agm005645080
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.44
ų
Cell a
3.5817
Å
Cell b
11.8521
Å
Cell c
9.1851
Å
α angle
94.05
°
β angle
101.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4Nd5
La
2.00 · 18.2%
Tb
4.00 · 36.4%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
0.0671
eV/atom
Corrected total energy
-51.5081
eV
Raw total energy
-51.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9428
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

LaTb4Nd3 La3Nd5 Tb5Nd3

Computed at

2023-06-21 20:45:59.402799

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: agm005645080).

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 agm005645080
data_agm005645080
_cell_length_a     3.58167
_cell_length_b     11.85213
_cell_length_c     9.18508
_cell_angle_alpha  94.04994
_cell_angle_beta   101.24311
_cell_angle_gamma  90.00000
_cell_volume       381.43509
_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 0.71787 0.35496 0.43573 1.00000
  La2 La 0.28213 0.64504 0.56427 1.00000
  Tb1 Tb 0.36064 0.20059 0.72129 1.00000
  Tb2 Tb 0.96865 0.74177 0.93731 1.00000
  Tb3 Tb 0.63936 0.79941 0.27871 1.00000
  Tb4 Tb 0.03135 0.25823 0.06269 1.00000
  Nd1 Nd 0.90512 0.46317 0.81024 1.00000
  Nd2 Nd 0.09488 0.53683 0.18976 1.00000
  Nd3 Nd 0.82398 0.93040 0.64796 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.17602 0.06960 0.35204 1.00000
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