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La4TbNd

Alexandria ALEX

Alex-ID: agm019913129 · Space group: Cmcm (#63)

Basic Information

Formula
La4TbNd
Alex-ID
agm019913129
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.39
ų
Cell a
9.8606
Å
Cell b
9.8606
Å
Cell c
11.9719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbNd
La
8.00 · 66.7%
Tb
2.00 · 16.7%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-58.1860
eV
Raw total energy
-58.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
16.0079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3032_spg63

Decomposition

La3Tb4Nd La2Nd La5Nd

Computed at

2025-02-07 08:32:26

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: agm019913129).

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 agm019913129
data_agm019913129
_cell_length_a     9.86057
_cell_length_b     9.86057
_cell_length_c     11.97186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.30062
_cell_volume       430.38639
_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 0.55638 0.44362 0.25000 1.00000
  La2 La 0.44362 0.55638 0.75000 1.00000
  La3 La 0.33191 0.66809 0.99706 1.00000
  La4 La 0.66809 0.33191 0.00294 1.00000
  La5 La 0.66809 0.33191 0.49706 1.00000
  La6 La 0.33191 0.66809 0.50294 1.00000
  La7 La 0.88727 0.11273 0.25000 1.00000
  La8 La 0.11273 0.88727 0.75000 1.00000
  Tb1 Tb 0.22391 0.77609 0.25000 1.00000
  Tb2 Tb 0.77609 0.22391 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
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