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LaNd2(SmTe2)3

Alexandria ALEX

Alex-ID: agm004615951 · Space group: C2/m (#12)

Basic Information

Formula
LaNd2(SmTe2)3
Alex-ID
agm004615951
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.94
ų
Cell a
4.4704
Å
Cell b
9.0098
Å
Cell c
10.0254
Å
α angle
103.04
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(SmTe2)3
La
1.00 · 8.3%
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.4317
eV/atom
Corrected total energy
-64.6732
eV
Raw total energy
-64.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
6.6203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3NdTe4 NdTe SmTe

Computed at

2022-06-30 11:49:19.254445

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: agm004615951).

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 agm004615951
data_agm004615951
_cell_length_a     4.47041
_cell_length_b     9.00980
_cell_length_c     10.02540
_cell_angle_alpha  103.04234
_cell_angle_beta   102.88261
_cell_angle_gamma  90.00000
_cell_volume       382.94166
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.83216 0.66496 0.66433 1.00000
  Nd2 Nd 0.16784 0.33504 0.33567 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83395 0.16812 0.66790 1.00000
  Sm3 Sm 0.16605 0.83188 0.33210 1.00000
  Te1 Te 0.33082 0.91838 0.66164 1.00000
  Te2 Te 0.66531 0.58564 0.33063 1.00000
  Te3 Te 0.66918 0.08162 0.33836 1.00000
  Te4 Te 0.99989 0.25598 0.99978 1.00000
  Te5 Te 0.00011 0.74402 0.00022 1.00000
  Te6 Te 0.33469 0.41436 0.66937 1.00000
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