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Nd3Sm2Te5

Alexandria ALEX

Alex-ID: agm044170763 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2Te5
Alex-ID
agm044170763
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.04
ų
Cell a
7.7535
Å
Cell b
7.7535
Å
Cell c
11.0209
Å
α angle
61.66
°
β angle
118.34
°
γ angle
146.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2Te5
Nd
3.00 · 30.0%
Sm
2.00 · 20.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.4082
eV/atom
Corrected total energy
-53.5546
eV
Raw total energy
-53.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

SmTe NdTe

Computed at

2025-03-07 20:25:45

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: agm044170763).

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 agm044170763
data_agm044170763
_cell_length_a     7.75348
_cell_length_b     7.75348
_cell_length_c     11.02093
_cell_angle_alpha  61.66087
_cell_angle_beta   118.33913
_cell_angle_gamma  146.56746
_cell_volume       317.03884
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.79741 0.20259 0.69863 1.00000
  Nd3 Nd 0.20259 0.79741 0.30137 1.00000
  Sm1 Sm 0.59872 0.40128 0.90054 1.00000
  Sm2 Sm 0.40128 0.59872 0.09946 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.40125 0.59875 0.60320 1.00000
  Te3 Te 0.59875 0.40125 0.39680 1.00000
  Te4 Te 0.19921 0.80079 0.80421 1.00000
  Te5 Te 0.80079 0.19921 0.19579 1.00000
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