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Pr3Tm2ThSe6

Alexandria ALEX

Alex-ID: agm004639780 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Tm2ThSe6
Alex-ID
agm004639780
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.80
ų
Cell a
7.2153
Å
Cell b
7.2153
Å
Cell c
7.2822
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm2ThSe6
Pr
3.00 · 25.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.7260
eV/atom
Corrected total energy
-72.3727
eV
Raw total energy
-72.3727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0393
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr4ThSe5 PrTh3Se4 PrTmSe2

Computed at

2022-06-29 11:59:47.975424

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: agm004639780).

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 agm004639780
data_agm004639780
_cell_length_a     7.21525
_cell_length_b     7.21525
_cell_length_c     7.28218
_cell_angle_alpha  99.58304
_cell_angle_beta   99.58304
_cell_angle_gamma  120.21232
_cell_volume       308.79701
_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 0.16120 0.83880 0.50000 1.00000
  Pr2 Pr 0.83880 0.16120 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33292 0.66708 0.00000 1.00000
  Tm2 Tm 0.66708 0.33292 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92182 0.57688 0.76503 1.00000
  Se2 Se 0.73154 0.73154 0.22978 1.00000
  Se3 Se 0.07818 0.42312 0.23497 1.00000
  Se4 Se 0.57688 0.92182 0.76503 1.00000
  Se5 Se 0.26846 0.26846 0.77022 1.00000
  Se6 Se 0.42312 0.07818 0.23497 1.00000
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