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Tb3Sm3Tl2

Alexandria ALEX

Alex-ID: agm003328086 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Sm3Tl2
Alex-ID
agm003328086
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
505.95
ų
Cell a
5.2475
Å
Cell b
6.6160
Å
Cell c
15.8752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm3Tl2
Tb
6.00 · 37.5%
Sm
6.00 · 37.5%
Tl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.1035
eV/atom
Corrected total energy
-67.2560
eV
Raw total energy
-67.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
19.6046
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

Tb5Sm Tb5Tl3 Sm5Tl3

Computed at

2022-01-23 01:04:48.966631

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: agm003328086).

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 agm003328086
data_agm003328086
_cell_length_a     5.24746
_cell_length_b     6.61598
_cell_length_c     15.87517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.36422
_cell_volume       505.94808
_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 0.63595 0.27190 0.46702 1.00000
  Tb2 Tb 0.36405 0.72810 0.96702 1.00000
  Tb3 Tb 0.63595 0.27190 0.03298 1.00000
  Tb4 Tb 0.36405 0.72810 0.53298 1.00000
  Tb5 Tb 0.44753 0.89507 0.25000 1.00000
  Tb6 Tb 0.55247 0.10493 0.75000 1.00000
  Sm1 Sm 0.95942 0.91884 0.39412 1.00000
  Sm2 Sm 0.04058 0.08116 0.89412 1.00000
  Sm3 Sm 0.95942 0.91884 0.10588 1.00000
  Sm4 Sm 0.04058 0.08116 0.60588 1.00000
  Sm5 Sm 0.72946 0.45893 0.25000 1.00000
  Sm6 Sm 0.27054 0.54107 0.75000 1.00000
  Tl1 Tl 0.77395 0.54790 0.86601 1.00000
  Tl2 Tl 0.22605 0.45210 0.36601 1.00000
  Tl3 Tl 0.77395 0.54790 0.63399 1.00000
  Tl4 Tl 0.22605 0.45210 0.13399 1.00000
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