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Pm3Dy4Y

Alexandria ALEX

Alex-ID: agm031701079 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm3Dy4Y
Alex-ID
agm031701079
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.53
ų
Cell a
6.2327
Å
Cell b
3.6040
Å
Cell c
11.5984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy4Y
Pm
3.00 · 37.5%
Dy
4.00 · 50.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-39.1267
eV
Raw total energy
-39.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
10.3125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Pm5Y Pm3Dy5 PmY2

Computed at

2025-01-17 09:52:07

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: agm031701079).

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 agm031701079
data_agm031701079
_cell_length_a     6.23268
_cell_length_b     3.60395
_cell_length_c     11.59837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00050
_cell_angle_gamma  90.00000
_cell_volume       260.52582
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.16730 0.00000 0.74967 1.00000
  Dy2 Dy 0.83270 0.00000 0.25033 1.00000
  Dy3 Dy 0.66640 0.50000 0.74919 1.00000
  Dy4 Dy 0.33360 0.50000 0.25081 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
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