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La3Tb6Pr2Nd

Alexandria ALEX

Alex-ID: agm004655432 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb6Pr2Nd
Alex-ID
agm004655432
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.60
ų
Cell a
6.3375
Å
Cell b
6.3375
Å
Cell c
11.9382
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb6Pr2Nd
La
3.00 · 25.0%
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-56.7638
eV
Raw total energy
-56.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
14.8912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

La3Tb4Pr Tb4Pr3Nd Tb4PrNd3

Computed at

2022-06-27 16:23:07.362464

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: agm004655432).

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 agm004655432
data_agm004655432
_cell_length_a     6.33746
_cell_length_b     6.33746
_cell_length_c     11.93820
_cell_angle_alpha  95.06654
_cell_angle_beta   95.06654
_cell_angle_gamma  120.02539
_cell_volume       408.60280
_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 0.16688 0.83312 0.50000 1.00000
  La2 La 0.83312 0.16688 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.91738 0.58420 0.75141 1.00000
  Tb2 Tb 0.74952 0.74952 0.24873 1.00000
  Tb3 Tb 0.08262 0.41580 0.24859 1.00000
  Tb4 Tb 0.58420 0.91738 0.75141 1.00000
  Tb5 Tb 0.25048 0.25048 0.75127 1.00000
  Tb6 Tb 0.41580 0.08262 0.24859 1.00000
  Pr1 Pr 0.33332 0.66668 0.00000 1.00000
  Pr2 Pr 0.66668 0.33332 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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