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LaTb2(PrNd)2

Alexandria ALEX

Alex-ID: agm024447477 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb2(PrNd)2
Alex-ID
agm024447477
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.41
ų
Cell a
6.3427
Å
Cell b
6.3427
Å
Cell c
8.2130
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(PrNd)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-33.1564
eV
Raw total energy
-33.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb4Pr3Nd La3PrNd4 Tb4PrNd3 Pr

Computed at

2025-05-04 19:35:40

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: agm024447477).

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 agm024447477
data_agm024447477
_cell_length_a     6.34271
_cell_length_b     6.34271
_cell_length_c     8.21296
_cell_angle_alpha  82.58436
_cell_angle_beta   97.41564
_cell_angle_gamma  131.64789
_cell_volume       244.41081
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.28511 0.71489 0.85767 1.00000
  Tb2 Tb 0.71489 0.28511 0.14233 1.00000
  Pr1 Pr 0.85724 0.14276 0.57012 1.00000
  Pr2 Pr 0.14276 0.85724 0.42988 1.00000
  Nd1 Nd 0.42786 0.57214 0.28229 1.00000
  Nd2 Nd 0.57214 0.42786 0.71771 1.00000
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