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Tb3Sm

Alexandria ALEX

Alex-ID: agm010200515 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb3Sm
Alex-ID
agm010200515
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
516.65
ų
Cell a
7.1824
Å
Cell b
7.1824
Å
Cell c
11.5644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm
Tb
12.00 · 75.0%
Sm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-74.4435
eV
Raw total energy
-74.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Tb5Sm Tb2Sm

Computed at

2025-01-25 05:42:25

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: agm010200515).

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 agm010200515
data_agm010200515
_cell_length_a     7.18241
_cell_length_b     7.18241
_cell_length_c     11.56444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       516.64862
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.16684 0.33368 0.75000 1.00000
  Tb4 Tb 0.16684 0.83316 0.75000 1.00000
  Tb5 Tb 0.33368 0.16684 0.25000 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.50000 0.00000 0.50000 1.00000
  Tb8 Tb 0.50000 0.50000 0.00000 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Tb10 Tb 0.66632 0.83316 0.75000 1.00000
  Tb11 Tb 0.83316 0.16684 0.25000 1.00000
  Tb12 Tb 0.83316 0.66632 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33333 0.66667 0.25000 1.00000
  Sm4 Sm 0.66667 0.33333 0.75000 1.00000
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