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La3Tb2NdSe6

Alexandria ALEX

Alex-ID: agm033787101 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb2NdSe6
Alex-ID
agm033787101
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.39
ų
Cell a
9.4620
Å
Cell b
9.4620
Å
Cell c
8.4776
Å
α angle
76.84
°
β angle
103.16
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb2NdSe6
La
3.00 · 25.0%
Tb
2.00 · 16.7%
Nd
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.8983
eV/atom
Corrected total energy
-72.5421
eV
Raw total energy
-72.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
6.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La2Tb3Se5 La4NdSe5 La2Nd3Se5

Computed at

2025-02-03 03:49:38

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: agm033787101).

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 agm033787101
data_agm033787101
_cell_length_a     9.46201
_cell_length_b     9.46201
_cell_length_c     8.47763
_cell_angle_alpha  76.84481
_cell_angle_beta   103.15519
_cell_angle_gamma  154.27103
_cell_volume       320.38856
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16333 0.83667 0.33149 1.00000
  La3 La 0.83667 0.16333 0.66851 1.00000
  Tb1 Tb 0.83291 0.16709 0.16653 1.00000
  Tb2 Tb 0.16709 0.83291 0.83347 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33080 0.66920 0.92668 1.00000
  Se2 Se 0.66861 0.33139 0.59604 1.00000
  Se3 Se 0.66920 0.33080 0.07332 1.00000
  Se4 Se 0.00606 0.99394 0.75636 1.00000
  Se5 Se 0.99394 0.00606 0.24364 1.00000
  Se6 Se 0.33139 0.66861 0.40396 1.00000
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