Navigation

HEAS Data Platform · Materials Science Database

La2Nd3YTe6

Alexandria ALEX

Alex-ID: agm044017733 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3YTe6
Alex-ID
agm044017733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.65
ų
Cell a
7.8130
Å
Cell b
7.8130
Å
Cell c
7.8008
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3YTe6
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.4630
eV/atom
Corrected total energy
-67.0413
eV
Raw total energy
-67.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.0502
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

NdYTe2 La3NdTe4 NdTe

Computed at

2025-03-01 00:50:41

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: agm044017733).

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 agm044017733
data_agm044017733
_cell_length_a     7.81297
_cell_length_b     7.81297
_cell_length_c     7.80083
_cell_angle_alpha  80.38747
_cell_angle_beta   99.61253
_cell_angle_gamma  59.77413
_cell_volume       387.65335
_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 0.33475 0.33475 0.00000 1.00000
  La2 La 0.66525 0.66525 0.00000 1.00000
  Nd1 Nd 0.17390 0.17390 0.50000 1.00000
  Nd2 Nd 0.82610 0.82610 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.40498 0.91875 0.24669 1.00000
  Te2 Te 0.23728 0.76272 0.74511 1.00000
  Te3 Te 0.59502 0.08125 0.75331 1.00000
  Te4 Te 0.08125 0.59502 0.24669 1.00000
  Te5 Te 0.76272 0.23728 0.25489 1.00000
  Te6 Te 0.91875 0.40498 0.75331 1.00000
Get direct link