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Ba2SmTe3

Alexandria ALEX

Alex-ID: agm005758774 · Space group: C2/m (#12)

Basic Information

Formula
Ba2SmTe3
Alex-ID
agm005758774
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.17
ų
Cell a
8.2574
Å
Cell b
8.2574
Å
Cell c
8.3628
Å
α angle
99.51
°
β angle
99.51
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmTe3
Ba
4.00 · 33.3%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-1.6168
eV/atom
Corrected total energy
-55.3899
eV
Raw total energy
-55.3899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.4376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

SmTe BaTe

Computed at

2023-08-25 06:03:33.733153

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: agm005758774).

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 agm005758774
data_agm005758774
_cell_length_a     8.25740
_cell_length_b     8.25740
_cell_length_c     8.36282
_cell_angle_alpha  99.50906
_cell_angle_beta   99.50910
_cell_angle_gamma  119.98509
_cell_volume       466.17062
_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
  Ba1 Ba 0.83335 0.16665 0.50000 1.00000
  Ba2 Ba 0.33333 0.66667 0.00000 1.00000
  Ba3 Ba 0.17280 0.82719 0.50000 1.00000
  Ba4 Ba 0.49388 0.50612 0.50000 1.00000
  Sm1 Sm 0.00123 0.99877 1.00000 1.00000
  Sm2 Sm 0.66543 0.33457 1.00000 1.00000
  Te1 Te 0.61077 0.94411 0.77625 1.00000
  Te2 Te 0.05589 0.38923 0.22375 1.00000
  Te3 Te 0.90450 0.58968 0.77046 1.00000
  Te4 Te 0.25634 0.23783 0.77045 1.00000
  Te5 Te 0.41032 0.09550 0.22954 1.00000
  Te6 Te 0.76217 0.74366 0.22954 1.00000
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