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Pm2Pr3DySe6

Alexandria ALEX

Alex-ID: agm027794331 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3DySe6
Alex-ID
agm027794331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.03
ų
Cell a
9.4209
Å
Cell b
9.4209
Å
Cell c
8.4594
Å
α angle
76.74
°
β angle
103.26
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3DySe6
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.8240
eV/atom
Corrected total energy
-71.2886
eV
Raw total energy
-71.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
6.3516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Pm3PrSe4 Pr2Dy3Se5 PmPr4Se5

Computed at

2024-12-04 11:35:44

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: agm027794331).

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 agm027794331
data_agm027794331
_cell_length_a     9.42093
_cell_length_b     9.42093
_cell_length_c     8.45940
_cell_angle_alpha  76.74339
_cell_angle_beta   103.25661
_cell_angle_gamma  154.25011
_cell_volume       317.02979
_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
  Pm1 Pm 0.16799 0.83201 0.33512 1.00000
  Pm2 Pm 0.83201 0.16799 0.66488 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16936 0.83064 0.83337 1.00000
  Pr3 Pr 0.83064 0.16936 0.16663 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66125 0.33875 0.08428 1.00000
  Se2 Se 0.33264 0.66736 0.42037 1.00000
  Se3 Se 0.33875 0.66125 0.91572 1.00000
  Se4 Se 0.99951 0.00049 0.76167 1.00000
  Se5 Se 0.00049 0.99951 0.23833 1.00000
  Se6 Se 0.66736 0.33264 0.57963 1.00000
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