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Tb2Pr2Ti5

Alexandria ALEX

Alex-ID: agm009078638 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2Ti5
Alex-ID
agm009078638
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.50
ų
Cell a
3.4708
Å
Cell b
5.9424
Å
Cell c
11.2570
Å
α angle
99.79
°
β angle
81.11
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Ti5
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.1452
eV/atom
Corrected total energy
-57.0006
eV
Raw total energy
-57.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
13.4679
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C5_1700_spg2

Decomposition

Tb5Pr3 Pr Ti

Computed at

2024-07-20 01:28:39.037022

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: agm009078638).

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 agm009078638
data_agm009078638
_cell_length_a     3.47077
_cell_length_b     5.94238
_cell_length_c     11.25700
_cell_angle_alpha  99.78597
_cell_angle_beta   81.10970
_cell_angle_gamma  106.94492
_cell_volume       217.49828
_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 0.01689 0.75256 0.71897 1.00000
  Tb2 Tb 0.98317 0.24760 0.28107 1.00000
  Pr1 Pr 0.33207 0.24850 0.58403 1.00000
  Pr2 Pr 0.66802 0.75174 0.41601 1.00000
  Ti1 Ti 0.66686 0.40341 0.06951 1.00000
  Ti2 Ti 0.33316 0.59642 0.93047 1.00000
  Ti3 Ti 0.31149 0.78796 0.16415 1.00000
  Ti4 Ti 0.68852 0.21196 0.83588 1.00000
  Ti5 Ti 1.00000 0.99989 0.00000 1.00000
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