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Pm2DySi2

Alexandria ALEX

Alex-ID: agm003397461 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2DySi2
Alex-ID
agm003397461
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
267.44
ų
Cell a
3.9973
Å
Cell b
5.8561
Å
Cell c
12.5627
Å
α angle
114.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DySi2
Pm
4.00 · 40.0%
Dy
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-54.9765
eV
Raw total energy
-54.9765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0793
eV
DOS at Fermi level
9.8556
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_1136_spg11

Decomposition

Pm2DySi2

Computed at

2022-02-11 23:02:55.425533

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: agm003397461).

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 agm003397461
data_agm003397461
_cell_length_a     3.99726
_cell_length_b     5.85609
_cell_length_c     12.56271
_cell_angle_alpha  114.57396
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.43622
_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 0.25000 0.76959 0.87035 1.00000
  Pm2 Pm 0.75000 0.23041 0.12965 1.00000
  Pm3 Pm 0.25000 0.31133 0.56198 1.00000
  Pm4 Pm 0.75000 0.68867 0.43802 1.00000
  Dy1 Dy 0.25000 0.82162 0.21492 1.00000
  Dy2 Dy 0.75000 0.17838 0.78508 1.00000
  Si1 Si 0.25000 0.87071 0.62743 1.00000
  Si2 Si 0.75000 0.12929 0.37257 1.00000
  Si3 Si 0.25000 0.35827 0.97826 1.00000
  Si4 Si 0.75000 0.64173 0.02174 1.00000
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