Navigation

HEAS Data Platform · Materials Science Database

Pr3Dy2TmSe6

Alexandria ALEX

Alex-ID: agm033474168 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy2TmSe6
Alex-ID
agm033474168
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.06
ų
Cell a
9.2611
Å
Cell b
9.2611
Å
Cell c
8.4294
Å
α angle
78.12
°
β angle
101.88
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2TmSe6
Pr
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.7820
eV/atom
Corrected total energy
-70.3579
eV
Raw total energy
-70.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
6.4574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_206_spg12

Decomposition

Pr4DySe5 Pr2Dy3Se5 PrTmSe2

Computed at

2025-01-21 22:01:45

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: agm033474168).

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 agm033474168
data_agm033474168
_cell_length_a     9.26106
_cell_length_b     9.26106
_cell_length_c     8.42936
_cell_angle_alpha  78.11660
_cell_angle_beta   101.88340
_cell_angle_gamma  154.33506
_cell_volume       306.05822
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83623 0.16377 0.66177 1.00000
  Pr3 Pr 0.16377 0.83623 0.33823 1.00000
  Dy1 Dy 0.17010 0.82990 0.83264 1.00000
  Dy2 Dy 0.82990 0.17010 0.16736 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66378 0.33622 0.07216 1.00000
  Se2 Se 0.33158 0.66842 0.40184 1.00000
  Se3 Se 0.33622 0.66378 0.92784 1.00000
  Se4 Se 0.99302 0.00698 0.23017 1.00000
  Se5 Se 0.00698 0.99302 0.76983 1.00000
  Se6 Se 0.66842 0.33158 0.59816 1.00000
Get direct link