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Pm3(DySi)4

Alexandria ALEX

Alex-ID: agm003377487 · Space group: Immm (#71)

Basic Information

Formula
Pm3(DySi)4
Alex-ID
agm003377487
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.86
ų
Cell a
3.9992
Å
Cell b
8.6592
Å
Cell c
9.5084
Å
α angle
117.09
°
β angle
102.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DySi)4
Pm
3.00 · 27.3%
Dy
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.5144
eV/atom
Corrected total energy
-60.0174
eV
Raw total energy
-60.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.8960
Total magnetisation
0.9332
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Pm2DySi2 Dy5Si3 Pm

Computed at

2022-02-09 06:45:40.951852

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: agm003377487).

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 agm003377487
data_agm003377487
_cell_length_a     3.99919
_cell_length_b     8.65922
_cell_length_c     9.50841
_cell_angle_alpha  117.08715
_cell_angle_beta   102.13978
_cell_angle_gamma  90.00000
_cell_volume       284.86275
_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 0.09929 0.09929 0.19857 1.00000
  Pm2 Pm 0.90071 0.90071 0.80143 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.32791 0.14212 0.65583 1.00000
  Dy2 Dy 0.67209 0.48629 0.34417 1.00000
  Dy3 Dy 0.67209 0.85788 0.34417 1.00000
  Dy4 Dy 0.32791 0.51371 0.65583 1.00000
  Si1 Si 0.26320 0.76320 0.52641 1.00000
  Si2 Si 0.73680 0.23680 0.47359 1.00000
  Si3 Si 0.50000 0.77513 1.00000 1.00000
  Si4 Si 0.50000 0.22487 0.00000 1.00000
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