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Tb4Tm5Sb2

Alexandria ALEX

Alex-ID: agm005683428 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Tm5Sb2
Alex-ID
agm005683428
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.72
ų
Cell a
5.1695
Å
Cell b
5.1690
Å
Cell c
15.7967
Å
α angle
80.58
°
β angle
80.58
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Tm5Sb2
Tb
4.00 · 36.4%
Tm
5.00 · 45.5%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5316
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-48.3255
eV
Raw total energy
-48.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6999
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B4C5_294_spg166

Decomposition

TbTm15 TbTm5 Tb5Sb3

Computed at

2023-06-24 08:32:47.245017

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: agm005683428).

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 agm005683428
data_agm005683428
_cell_length_a     5.16950
_cell_length_b     5.16897
_cell_length_c     15.79669
_cell_angle_alpha  80.58047
_cell_angle_beta   80.57975
_cell_angle_gamma  59.93054
_cell_volume       358.71734
_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 0.72405 0.72402 0.82757 1.00000
  Tb2 Tb 0.57025 0.57022 0.28889 1.00000
  Tb3 Tb 0.42975 0.42978 0.71111 1.00000
  Tb4 Tb 0.27595 0.27598 0.17243 1.00000
  Tm1 Tm 0.80295 0.80291 0.59081 1.00000
  Tm2 Tm 0.64727 0.64723 0.05787 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.35273 0.35277 0.94213 1.00000
  Tm5 Tm 0.19705 0.19709 0.40919 1.00000
  Sb1 Sb 0.12727 0.12716 0.61728 1.00000
  Sb2 Sb 0.87273 0.87284 0.38272 1.00000
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