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Pr3Tm5Se8

Alexandria ALEX

Alex-ID: agm008969867 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Tm5Se8
Alex-ID
agm008969867
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.99
ų
Cell a
8.3485
Å
Cell b
8.3485
Å
Cell c
8.3485
Å
α angle
58.15
°
β angle
58.15
°
γ angle
58.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm5Se8
Pr
3.00 · 18.8%
Tm
5.00 · 31.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.7226
eV/atom
Corrected total energy
-92.1960
eV
Raw total energy
-92.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

PrTmSe2 TmSe

Computed at

2024-05-15 14:12:27.431517

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: agm008969867).

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 agm008969867
data_agm008969867
_cell_length_a     8.34846
_cell_length_b     8.34846
_cell_length_c     8.34846
_cell_angle_alpha  58.15011
_cell_angle_beta   58.15011
_cell_angle_gamma  58.15011
_cell_volume       393.99341
_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 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.73525 0.24927 0.24927 1.00000
  Se2 Se 0.24927 0.73525 0.24927 1.00000
  Se3 Se 0.24927 0.24927 0.73525 1.00000
  Se4 Se 0.74218 0.74218 0.74218 1.00000
  Se5 Se 0.26475 0.75073 0.75073 1.00000
  Se6 Se 0.75073 0.26475 0.75073 1.00000
  Se7 Se 0.75073 0.75073 0.26475 1.00000
  Se8 Se 0.25782 0.25782 0.25782 1.00000
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