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Tb6Sm2Tm5

Alexandria ALEX

Alex-ID: agm005666507 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb6Sm2Tm5
Alex-ID
agm005666507
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
834.79
ų
Cell a
3.5743
Å
Cell b
11.6313
Å
Cell c
20.0797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm2Tm5
Tb
12.00 · 46.2%
Sm
4.00 · 15.4%
Tm
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-116.5512
eV
Raw total energy
-116.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2106
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb4SmTm4 Tb2Sm TbTm5

Computed at

2023-06-20 21:38:01.785334

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: agm005666507).

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 agm005666507
data_agm005666507
_cell_length_a     3.57430
_cell_length_b     11.63127
_cell_length_c     20.07972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       834.78666
_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 0.08184 0.36630 1.00000
  Tb2 Tb 0.00000 0.91816 0.63370 1.00000
  Tb3 Tb 0.00000 0.58184 0.13370 1.00000
  Tb4 Tb 0.00000 0.41816 0.86630 1.00000
  Tb5 Tb 0.50000 0.32511 0.12867 1.00000
  Tb6 Tb 0.50000 0.67488 0.87133 1.00000
  Tb7 Tb 0.50000 0.82512 0.37133 1.00000
  Tb8 Tb 0.50000 0.17489 0.62867 1.00000
  Tb9 Tb 0.00000 0.55841 0.42121 1.00000
  Tb10 Tb 0.00000 0.44159 0.57879 1.00000
  Tb11 Tb 0.00000 0.05841 0.07879 1.00000
  Tb12 Tb 0.00000 0.94159 0.92121 1.00000
  Sm1 Sm 0.00000 0.33511 0.28611 1.00000
  Sm2 Sm 0.00000 0.66489 0.71389 1.00000
  Sm3 Sm 0.00000 0.83511 0.21389 1.00000
  Sm4 Sm 0.00000 0.16489 0.78611 1.00000
  Tm1 Tm 0.50000 0.30109 0.44814 1.00000
  Tm2 Tm 0.50000 0.69891 0.55186 1.00000
  Tm3 Tm 0.50000 0.80109 0.05186 1.00000
  Tm4 Tm 0.50000 0.19891 0.94814 1.00000
  Tm5 Tm 0.50000 0.59462 0.27645 1.00000
  Tm6 Tm 0.50000 0.40538 0.72355 1.00000
  Tm7 Tm 0.50000 0.09462 0.22355 1.00000
  Tm8 Tm 0.50000 0.90538 0.77645 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
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