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Tb2PrTe2

Alexandria ALEX

Alex-ID: agm003398533 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PrTe2
Alex-ID
agm003398533
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.91
ų
Cell a
4.6896
Å
Cell b
4.6896
Å
Cell c
7.5108
Å
α angle
78.41
°
β angle
78.41
°
γ angle
79.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrTe2
Tb
2.00 · 40.0%
Pr
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
-0.8239
eV/atom
Corrected total energy
-24.4516
eV
Raw total energy
-24.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1895_spg12

Decomposition

TbPrTe2 Tb

Computed at

2022-02-12 01:28:39.742929

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: agm003398533).

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 agm003398533
data_agm003398533
_cell_length_a     4.68964
_cell_length_b     4.68964
_cell_length_c     7.51083
_cell_angle_alpha  78.40885
_cell_angle_beta   78.40885
_cell_angle_gamma  79.82323
_cell_volume       156.90746
_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 0.24769 0.75231 0.50000 1.00000
  Tb2 Tb 0.75231 0.24769 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.32947 0.32947 0.21311 1.00000
  Te2 Te 0.67053 0.67053 0.78689 1.00000
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