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Nd2SmScTe4

Alexandria ALEX

Alex-ID: agm004833713 · Space group: P2/m (#10)

Basic Information

Formula
Nd2SmScTe4
Alex-ID
agm004833713
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.36
ų
Cell a
4.3557
Å
Cell b
7.6257
Å
Cell c
7.7106
Å
α angle
108.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmScTe4
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Sc
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.3150
eV/atom
Corrected total energy
-43.6864
eV
Raw total energy
-43.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
5.1888
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

SmTe NdTe ScTe

Computed at

2022-07-20 09:34:35.858095

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: agm004833713).

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 agm004833713
data_agm004833713
_cell_length_a     4.35575
_cell_length_b     7.62572
_cell_length_c     7.71064
_cell_angle_alpha  108.86254
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.36036
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23350 0.23080 1.00000
  Te2 Te 0.50000 0.76650 0.76920 1.00000
  Te3 Te 0.00000 0.24379 0.76185 1.00000
  Te4 Te 0.00000 0.75621 0.23815 1.00000
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