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Pr(Tc3Se4)2

Alexandria ALEX

Alex-ID: agm066480403 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Tc3Se4)2
Alex-ID
agm066480403
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
302.62
ų
Cell a
6.7149
Å
Cell b
6.7149
Å
Cell c
6.7149
Å
α angle
88.92
°
β angle
88.92
°
γ angle
88.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tc3Se4)2
Pr
1.00 · 6.7%
Tc
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-102.5900
eV
Raw total energy
-102.5900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Pr2Se3 TcSe2 Tc

Computed at

2024-10-07 07:04:26.584480

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: agm066480403).

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 agm066480403
data_agm066480403
_cell_length_a     6.71493
_cell_length_b     6.71493
_cell_length_c     6.71493
_cell_angle_alpha  88.91551
_cell_angle_beta   88.91551
_cell_angle_gamma  88.91551
_cell_volume       302.61775
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.76687 0.58205 0.43317 1.00000
  Tc2 Tc 0.58205 0.43317 0.76687 1.00000
  Tc3 Tc 0.43317 0.76687 0.58205 1.00000
  Tc4 Tc 0.23313 0.41795 0.56683 1.00000
  Tc5 Tc 0.41795 0.56683 0.23313 1.00000
  Tc6 Tc 0.56683 0.23313 0.41795 1.00000
  Se1 Se 0.75460 0.75460 0.75460 1.00000
  Se2 Se 0.24540 0.24540 0.24540 1.00000
  Se3 Se 0.24647 0.62535 0.88230 1.00000
  Se4 Se 0.62535 0.88230 0.24647 1.00000
  Se5 Se 0.88230 0.24647 0.62535 1.00000
  Se6 Se 0.75353 0.37465 0.11770 1.00000
  Se7 Se 0.37465 0.11770 0.75353 1.00000
  Se8 Se 0.11770 0.75353 0.37465 1.00000
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