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LaNd2Te3

Alexandria ALEX

Alex-ID: agm082714067 · Space group: C2/c (#15)

Basic Information

Formula
LaNd2Te3
Alex-ID
agm082714067
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.35
ų
Cell a
7.8412
Å
Cell b
7.8412
Å
Cell c
7.8671
Å
α angle
80.45
°
β angle
99.55
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Te3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.4828
eV/atom
Corrected total energy
-65.5881
eV
Raw total energy
-65.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

La3NdTe4 NdTe

Computed at

2025-02-26 05:13:31

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: agm082714067).

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 agm082714067
data_agm082714067
_cell_length_a     7.84119
_cell_length_b     7.84119
_cell_length_c     7.86707
_cell_angle_alpha  80.45329
_cell_angle_beta   99.54671
_cell_angle_gamma  59.61449
_cell_volume       393.35046
_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 0.58212 0.58212 0.25000 1.00000
  La2 La 0.41788 0.41788 0.75000 1.00000
  Nd1 Nd 0.91535 0.91535 0.25000 1.00000
  Nd2 Nd 0.08465 0.08465 0.75000 1.00000
  Nd3 Nd 0.74778 0.74778 0.75000 1.00000
  Nd4 Nd 0.25222 0.25222 0.25000 1.00000
  Te1 Te 0.32894 0.83994 0.49736 1.00000
  Te2 Te 0.67106 0.16006 0.50264 1.00000
  Te3 Te 0.83994 0.32894 0.00264 1.00000
  Te4 Te 0.16006 0.67106 0.99736 1.00000
  Te5 Te 0.50000 0.00000 0.00000 1.00000
  Te6 Te 0.00000 0.50000 0.50000 1.00000
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