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Tb5Tm

Alexandria ALEX

Alex-ID: agm010189259 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb5Tm
Alex-ID
agm010189259
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
188.22
ų
Cell a
3.5419
Å
Cell b
3.5419
Å
Cell c
17.3249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Tm
Tb
5.00 · 83.3%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-27.5159
eV
Raw total energy
-27.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
8.3865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_683_spg8

Decomposition

Tb5Tm

Computed at

2024-04-24 13:44:27.383491

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: agm010189259).

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 agm010189259
data_agm010189259
_cell_length_a     3.54186
_cell_length_b     3.54186
_cell_length_c     17.32494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.22018
_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 0.66667 0.33333 0.83532 1.00000
  Tb2 Tb 0.33333 0.66667 0.66756 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.66667 0.33333 0.33244 1.00000
  Tb5 Tb 0.33333 0.66667 0.16468 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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