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La2Nd(ThTe2)3

Alexandria ALEX

Alex-ID: agm004615997 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd(ThTe2)3
Alex-ID
agm004615997
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.65
ų
Cell a
4.5498
Å
Cell b
8.9328
Å
Cell c
10.1720
Å
α angle
104.91
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd(ThTe2)3
La
2.00 · 16.7%
Nd
1.00 · 8.3%
Th
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.2617
eV/atom
Corrected total energy
-70.8848
eV
Raw total energy
-70.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3NdTe4 NdTe ThTe

Computed at

2022-06-30 10:57:40.316265

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: agm004615997).

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 agm004615997
data_agm004615997
_cell_length_a     4.54981
_cell_length_b     8.93281
_cell_length_c     10.17203
_cell_angle_alpha  104.90958
_cell_angle_beta   102.92310
_cell_angle_gamma  90.00000
_cell_volume       388.65286
_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 0.83423 0.66827 0.66847 1.00000
  La2 La 0.16577 0.33173 0.33153 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83235 0.16737 0.66470 1.00000
  Th3 Th 0.16765 0.83263 0.33530 1.00000
  Te1 Te 0.33434 0.92092 0.66869 1.00000
  Te2 Te 0.66626 0.58436 0.33252 1.00000
  Te3 Te 0.66566 0.07908 0.33131 1.00000
  Te4 Te 0.99819 0.24846 0.99639 1.00000
  Te5 Te 0.00181 0.75154 0.00361 1.00000
  Te6 Te 0.33374 0.41564 0.66748 1.00000
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