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Nd4SmTe5

Alexandria ALEX

Alex-ID: agm060748883 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SmTe5
Alex-ID
agm060748883
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.34
ų
Cell a
7.7764
Å
Cell b
7.7764
Å
Cell c
11.0420
Å
α angle
61.66
°
β angle
118.34
°
γ angle
146.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmTe5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.4163
eV/atom
Corrected total energy
-53.6841
eV
Raw total energy
-53.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

SmTe NdTe

Computed at

2025-03-02 04:41:04

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: agm060748883).

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 agm060748883
data_agm060748883
_cell_length_a     7.77637
_cell_length_b     7.77637
_cell_length_c     11.04196
_cell_angle_alpha  61.65866
_cell_angle_beta   118.34134
_cell_angle_gamma  146.58845
_cell_volume       319.34334
_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 0.60131 0.39869 0.40181 1.00000
  Nd2 Nd 0.19867 0.80133 0.80071 1.00000
  Nd3 Nd 0.80133 0.19867 0.19929 1.00000
  Nd4 Nd 0.39869 0.60131 0.59819 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.19889 0.80111 0.29685 1.00000
  Te2 Te 0.80111 0.19889 0.70315 1.00000
  Te3 Te 0.40215 0.59785 0.09900 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.59785 0.40215 0.90100 1.00000
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