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Tb2PrSe4

Alexandria ALEX

Alex-ID: agm014734732 · Space group: P2/m (#10)

Basic Information

Formula
Tb2PrSe4
Alex-ID
agm014734732
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
202.89
ų
Cell a
7.0873
Å
Cell b
4.1473
Å
Cell c
7.2626
Å
α angle
90.00
°
β angle
108.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrSe4
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.8846
eV/atom
Corrected total energy
-41.2035
eV
Raw total energy
-41.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Tb3Se4 Pr5Se6 Pr2Se3

Computed at

2025-01-21 21:43:19

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: agm014734732).

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 agm014734732
data_agm014734732
_cell_length_a     7.08730
_cell_length_b     4.14732
_cell_length_c     7.26259
_cell_angle_alpha  90.00000
_cell_angle_beta   108.11328
_cell_angle_gamma  90.00000
_cell_volume       202.89242
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73924 0.50000 0.24336 1.00000
  Se2 Se 0.24395 0.00000 0.23489 1.00000
  Se3 Se 0.26076 0.50000 0.75664 1.00000
  Se4 Se 0.75605 0.00000 0.76511 1.00000
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