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Sm3(ThTe4)2

Alexandria ALEX

Alex-ID: agm005641752 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3(ThTe4)2
Alex-ID
agm005641752
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
441.47
ų
Cell a
5.3970
Å
Cell b
10.7316
Å
Cell c
9.3249
Å
α angle
125.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ThTe4)2
Sm
3.00 · 23.1%
Th
2.00 · 15.4%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-1.1846
eV/atom
Corrected total energy
-69.5486
eV
Raw total energy
-69.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.2108
Total magnetisation
0.9133
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

ThTe2 Sm2Te3 Th7Te12

Computed at

2023-06-18 19:14:22.651844

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: agm005641752).

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 agm005641752
data_agm005641752
_cell_length_a     5.39701
_cell_length_b     10.73159
_cell_length_c     9.32490
_cell_angle_alpha  125.17450
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       441.46530
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.27233 0.99988 1.00000
  Sm3 Sm 0.00000 0.72767 0.00012 1.00000
  Th1 Th 0.50000 0.25414 0.50819 1.00000
  Th2 Th 0.50000 0.74586 0.49181 1.00000
  Te1 Te 0.00000 0.63190 0.26361 1.00000
  Te2 Te 1.00000 0.36810 0.73639 1.00000
  Te3 Te 1.00000 0.11965 0.23922 1.00000
  Te4 Te 0.00000 0.88035 0.76078 1.00000
  Te5 Te 0.50000 0.63072 0.75160 1.00000
  Te6 Te 0.50000 0.12092 0.75156 1.00000
  Te7 Te 0.50000 0.87908 0.24844 1.00000
  Te8 Te 0.50000 0.36928 0.24840 1.00000
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