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Pm3Dy3In2Ru

Alexandria ALEX

Alex-ID: agm034201226 · Space group: P-62m (#189)

Basic Information

Formula
Pm3Dy3In2Ru
Alex-ID
agm034201226
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
256.99
ų
Cell a
8.7454
Å
Cell b
8.7454
Å
Cell c
3.8800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy3In2Ru
Pm
3.00 · 33.3%
Dy
3.00 · 33.3%
In
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.3432
eV/atom
Corrected total energy
-45.9671
eV
Raw total energy
-45.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pm3In Dy5Ru2 Dy4InRu Pm5In3

Computed at

2024-12-29 22:18:03

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: agm034201226).

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 agm034201226
data_agm034201226
_cell_length_a     8.74537
_cell_length_b     8.74537
_cell_length_c     3.87997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.98979
_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 0.60647 0.60647 0.00000 1.00000
  Pm2 Pm 0.39353 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.39353 0.00000 1.00000
  Dy1 Dy 0.00000 0.76314 0.50000 1.00000
  Dy2 Dy 0.76314 0.00000 0.50000 1.00000
  Dy3 Dy 0.23686 0.23686 0.50000 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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