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Sr3(TbTe2)4

Alexandria ALEX

Alex-ID: agm005702267 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(TbTe2)4
Alex-ID
agm005702267
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
521.65
ų
Cell a
8.9397
Å
Cell b
9.0236
Å
Cell c
9.0236
Å
α angle
90.19
°
β angle
119.49
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(TbTe2)4
Sr
3.00 · 20.0%
Tb
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.4897
eV/atom
Corrected total energy
-71.0765
eV
Raw total energy
-71.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
4.4262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Tb5Te6 Tb3Te4 SrTe

Computed at

2023-06-29 18:53:28.212722

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: agm005702267).

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 agm005702267
data_agm005702267
_cell_length_a     8.93972
_cell_length_b     9.02356
_cell_length_c     9.02356
_cell_angle_alpha  90.19113
_cell_angle_beta   119.49451
_cell_angle_gamma  119.49451
_cell_volume       521.65243
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.48721 0.23581 0.23581 1.00000
  Te2 Te 0.00000 0.75338 0.24662 1.00000
  Te3 Te 0.98716 0.24267 0.24267 1.00000
  Te4 Te 0.50000 0.75604 0.24396 1.00000
  Te5 Te 0.50000 0.24396 0.75604 1.00000
  Te6 Te 0.01284 0.75733 0.75733 1.00000
  Te7 Te 1.00000 0.24662 0.75338 1.00000
  Te8 Te 0.51279 0.76419 0.76419 1.00000
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