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Tb5Tm7

Alexandria ALEX

Alex-ID: agm005538457 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Tm7
Alex-ID
agm005538457
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.30
ų
Cell a
3.5261
Å
Cell b
9.3217
Å
Cell c
11.9135
Å
α angle
73.76
°
β angle
81.49
°
γ angle
79.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Tm7
Tb
5.00 · 41.7%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-54.3913
eV
Raw total energy
-54.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
16.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_91_spg12

Decomposition

Tb5Tm4 TbTm5

Computed at

2023-05-29 13:23:56.225416

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: agm005538457).

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 agm005538457
data_agm005538457
_cell_length_a     3.52611
_cell_length_b     9.32172
_cell_length_c     11.91350
_cell_angle_alpha  73.76428
_cell_angle_beta   81.48963
_cell_angle_gamma  79.09777
_cell_volume       367.30354
_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 0.83388 0.83332 0.49893 1.00000
  Tb2 Tb 0.16612 0.16668 0.50107 1.00000
  Tb3 Tb 0.69462 0.36134 0.24942 1.00000
  Tb4 Tb 0.30538 0.63866 0.75058 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.63829 0.97268 0.75075 1.00000
  Tm2 Tm 0.36171 0.02732 0.24925 1.00000
  Tm3 Tm 0.02774 0.69479 0.24972 1.00000
  Tm4 Tm 0.97226 0.30521 0.75028 1.00000
  Tm5 Tm 0.33381 0.33403 0.99835 1.00000
  Tm6 Tm 0.50000 0.50000 0.50000 1.00000
  Tm7 Tm 0.66619 0.66597 0.00165 1.00000
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