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CeNd2SmTe4

Alexandria ALEX

Alex-ID: agm048755317 · Space group: Imma (#74)

Basic Information

Formula
CeNd2SmTe4
Alex-ID
agm048755317
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
509.71
ų
Cell a
8.9655
Å
Cell b
8.9655
Å
Cell c
8.9655
Å
α angle
120.14
°
β angle
119.82
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2SmTe4
Ce
2.00 · 12.5%
Nd
4.00 · 25.0%
Sm
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.4006
eV/atom
Corrected total energy
-87.9479
eV
Raw total energy
-87.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.4962
Total magnetisation
2.3938
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Ce2NdTe3 NdTe SmTe

Computed at

2025-01-07 04:16:14

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: agm048755317).

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 agm048755317
data_agm048755317
_cell_length_a     8.96550
_cell_length_b     8.96550
_cell_length_c     8.96550
_cell_angle_alpha  120.14270
_cell_angle_beta   119.82221
_cell_angle_gamma  90.03062
_cell_volume       509.70502
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.75059 0.74766 0.49707 1.00000
  Te2 Te 0.75059 0.25352 0.00293 1.00000
  Te3 Te 0.24941 0.74648 0.99707 1.00000
  Te4 Te 0.24941 0.25234 0.50293 1.00000
  Te5 Te 0.74925 0.74854 0.00071 1.00000
  Te6 Te 0.24783 0.74854 0.49929 1.00000
  Te7 Te 0.75217 0.25146 0.50071 1.00000
  Te8 Te 0.25075 0.25146 0.99929 1.00000
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