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Tb2SmTe4

Alexandria ALEX

Alex-ID: agm014501299 · Space group: P2/m (#10)

Basic Information

Formula
Tb2SmTe4
Alex-ID
agm014501299
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.78
ų
Cell a
7.5850
Å
Cell b
4.3757
Å
Cell c
7.5447
Å
α angle
90.00
°
β angle
108.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmTe4
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.4349
eV/atom
Corrected total energy
-36.5991
eV
Raw total energy
-36.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4601_spg12

Decomposition

Tb(SmTe2)2 Tb3Te4

Computed at

2024-11-26 22:20:44.448509

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: agm014501299).

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 agm014501299
data_agm014501299
_cell_length_a     7.58497
_cell_length_b     4.37569
_cell_length_c     7.54475
_cell_angle_alpha  90.00000
_cell_angle_beta   108.26933
_cell_angle_gamma  90.00000
_cell_volume       237.78417
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74609 0.50000 0.76089 1.00000
  Te2 Te 0.75220 0.00000 0.24855 1.00000
  Te3 Te 0.25391 0.50000 0.23911 1.00000
  Te4 Te 0.24780 0.00000 0.75145 1.00000
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