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Ce2Nd3SmTe6

Alexandria ALEX

Alex-ID: agm025175293 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Nd3SmTe6
Alex-ID
agm025175293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.24
ų
Cell a
10.0370
Å
Cell b
10.0370
Å
Cell c
8.9901
Å
α angle
76.83
°
β angle
103.17
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd3SmTe6
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4028
eV/atom
Corrected total energy
-66.5915
eV
Raw total energy
-66.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.0196
Total magnetisation
2.2382
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce2NdTe3 NdTe SmTe

Computed at

2024-12-06 10:04:14

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: agm025175293).

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 agm025175293
data_agm025175293
_cell_length_a     10.03699
_cell_length_b     10.03699
_cell_length_c     8.99015
_cell_angle_alpha  76.83164
_cell_angle_beta   103.16836
_cell_angle_gamma  154.20178
_cell_volume       383.23853
_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 0.83201 0.16799 0.16503 1.00000
  Ce2 Ce 0.16799 0.83201 0.83497 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16504 0.83496 0.33349 1.00000
  Nd3 Nd 0.83496 0.16504 0.66651 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33484 0.66516 0.91701 1.00000
  Te2 Te 0.66715 0.33285 0.58501 1.00000
  Te3 Te 0.66516 0.33484 0.08299 1.00000
  Te4 Te 0.00153 0.99847 0.75363 1.00000
  Te5 Te 0.99847 0.00153 0.24637 1.00000
  Te6 Te 0.33285 0.66715 0.41499 1.00000
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