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LaNd2SmTe4

Alexandria ALEX

Alex-ID: agm040996307 · Space group: I4/mmm (#139)

Basic Information

Formula
LaNd2SmTe4
Alex-ID
agm040996307
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.92
ų
Cell a
7.8019
Å
Cell b
7.8019
Å
Cell c
7.8019
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2SmTe4
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.4538
eV/atom
Corrected total energy
-43.3928
eV
Raw total energy
-43.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

La3NdTe4 NdTe SmTe

Computed at

2025-01-03 19:10:31

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: agm040996307).

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 agm040996307
data_agm040996307
_cell_length_a     7.80188
_cell_length_b     7.80188
_cell_length_c     7.80188
_cell_angle_alpha  131.75504
_cell_angle_beta   131.75504
_cell_angle_gamma  70.61620
_cell_volume       258.91806
_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 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75318 0.75318 0.00000 1.00000
  Te4 Te 0.24682 0.24682 0.00000 1.00000
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