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Tb2Sm2Tc3

Alexandria ALEX

Alex-ID: agm008985371 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm2Tc3
Alex-ID
agm008985371
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.92
ų
Cell a
6.9102
Å
Cell b
6.9102
Å
Cell c
8.7317
Å
α angle
56.35
°
β angle
56.35
°
γ angle
32.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Tc3
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-49.0841
eV
Raw total energy
-49.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Tb3Tc Sm TbTc2

Computed at

2024-03-08 08:19:50.765216

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: agm008985371).

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 agm008985371
data_agm008985371
_cell_length_a     6.91023
_cell_length_b     6.91023
_cell_length_c     8.73172
_cell_angle_alpha  56.35162
_cell_angle_beta   56.35162
_cell_angle_gamma  32.07726
_cell_volume       180.92156
_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 0.51615 0.51615 0.76897 1.00000
  Tb2 Tb 0.48385 0.48385 0.23103 1.00000
  Sm1 Sm 0.25700 0.25700 0.79631 1.00000
  Sm2 Sm 0.74300 0.74300 0.20369 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.80913 0.80913 0.50700 1.00000
  Tc3 Tc 0.19087 0.19087 0.49300 1.00000
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