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Tb2Tm5Ti2

Alexandria ALEX

Alex-ID: agm009556409 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Tm5Ti2
Alex-ID
agm009556409
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.63
ų
Cell a
5.8549
Å
Cell b
5.8283
Å
Cell c
7.5345
Å
α angle
82.59
°
β angle
74.78
°
γ angle
80.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm5Ti2
Tb
2.00 · 22.2%
Tm
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-45.8275
eV
Raw total energy
-45.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.8635
Total magnetisation
0.4066
μB

Additional Information

Prototype ID

A2B2C5_392_spg12

Decomposition

Tb5Tm4 TbTm5 Ti

Computed at

2024-06-01 23:13:10.402628

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: agm009556409).

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 agm009556409
data_agm009556409
_cell_length_a     5.85487
_cell_length_b     5.82831
_cell_length_c     7.53450
_cell_angle_alpha  82.59085
_cell_angle_beta   74.77815
_cell_angle_gamma  80.39512
_cell_volume       243.62786
_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 0.88661 0.78920 0.43915 1.00000
  Tb2 Tb 0.11339 0.21080 0.56085 1.00000
  Tm1 Tm 0.65836 0.33421 0.33550 1.00000
  Tm2 Tm 0.34164 0.66579 0.66450 1.00000
  Tm3 Tm 0.23565 0.42837 0.10951 1.00000
  Tm4 Tm 0.76435 0.57163 0.89049 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.44851 0.89618 0.20251 1.00000
  Ti2 Ti 0.55149 0.10382 0.79749 1.00000
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