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LaNd2(InTe2)3

Alexandria ALEX

Alex-ID: agm004646239 · Space group: C2/m (#12)

Basic Information

Formula
LaNd2(InTe2)3
Alex-ID
agm004646239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.74
ų
Cell a
7.8948
Å
Cell b
7.8948
Å
Cell c
8.5255
Å
α angle
98.88
°
β angle
98.88
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(InTe2)3
La
1.00 · 8.3%
Nd
2.00 · 16.7%
In
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.0087
eV/atom
Corrected total energy
-53.7360
eV
Raw total energy
-53.7360
eV

Electronic Structure

Indirect band gap
0.2597
eV
Direct band gap
0.8234
eV
DOS at Fermi level
0.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd2Te3 LaInTe2 In InTe

Computed at

2022-06-27 12:42:34.341713

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: agm004646239).

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 agm004646239
data_agm004646239
_cell_length_a     7.89478
_cell_length_b     7.89478
_cell_length_c     8.52547
_cell_angle_alpha  98.87756
_cell_angle_beta   98.87756
_cell_angle_gamma  119.99474
_cell_volume       437.74095
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33323 0.66677 0.00000 1.00000
  Nd2 Nd 0.66677 0.33323 0.00000 1.00000
  In1 In 0.16614 0.83386 0.50000 1.00000
  In2 In 0.83386 0.16614 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92412 0.58704 0.77261 1.00000
  Te2 Te 0.73826 0.73826 0.22624 1.00000
  Te3 Te 0.07588 0.41296 0.22739 1.00000
  Te4 Te 0.58704 0.92412 0.77261 1.00000
  Te5 Te 0.26174 0.26174 0.77376 1.00000
  Te6 Te 0.41296 0.07588 0.22739 1.00000
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