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TbSm2AgTe5

Alexandria ALEX

Alex-ID: agm005160048 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbSm2AgTe5
Alex-ID
agm005160048
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
546.95
ų
Cell a
4.3673
Å
Cell b
9.6653
Å
Cell c
13.3013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2AgTe5
Tb
2.00 · 11.1%
Sm
4.00 · 22.2%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.1551
eV/atom
Corrected total energy
-86.0701
eV
Raw total energy
-86.0701
eV

Electronic Structure

Indirect band gap
0.1198
eV
Direct band gap
0.1198
eV
DOS at Fermi level
0.2763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Tb2Te3 Sm2Te3 Sm5Te9 Ag

Computed at

2023-01-06 13:00:23.195480

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: agm005160048).

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 agm005160048
data_agm005160048
_cell_length_a     4.36730
_cell_length_b     9.66533
_cell_length_c     13.30130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05734
_cell_volume       546.94907
_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 0.80815 0.61631 0.50843 1.00000
  Tb2 Tb 0.19185 0.38369 0.00843 1.00000
  Sm1 Sm 0.87425 0.74850 0.80390 1.00000
  Sm2 Sm 0.11119 0.22238 0.68598 1.00000
  Sm3 Sm 0.12575 0.25150 0.30390 1.00000
  Sm4 Sm 0.88881 0.77762 0.18598 1.00000
  Ag1 Ag 0.56787 0.13573 0.96071 1.00000
  Ag2 Ag 0.43213 0.86427 0.46071 1.00000
  Te1 Te 0.35748 0.71495 0.99887 1.00000
  Te2 Te 0.69311 0.38621 0.83881 1.00000
  Te3 Te 0.49828 0.99656 0.77931 1.00000
  Te4 Te 0.28627 0.57255 0.66935 1.00000
  Te5 Te 0.95848 0.91696 0.57861 1.00000
  Te6 Te 0.64252 0.28505 0.49887 1.00000
  Te7 Te 0.30689 0.61379 0.33881 1.00000
  Te8 Te 0.50172 0.00344 0.27931 1.00000
  Te9 Te 0.71373 0.42745 0.16935 1.00000
  Te10 Te 0.04152 0.08304 0.07861 1.00000
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