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Pm4Dy5Y4

Alexandria ALEX

Alex-ID: agm005713430 · Space group: I4/m (#87)

Basic Information

Formula
Pm4Dy5Y4
Alex-ID
agm005713430
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
423.40
ų
Cell a
5.0553
Å
Cell b
9.4943
Å
Cell c
9.4944
Å
α angle
85.94
°
β angle
74.56
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy5Y4
Pm
4.00 · 30.8%
Dy
5.00 · 38.5%
Y
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-67.6398
eV
Raw total energy
-67.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Pm2Dy7 Pm3Dy5 PmY2

Computed at

2023-07-01 01:25:19.104715

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: agm005713430).

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 agm005713430
data_agm005713430
_cell_length_a     5.05534
_cell_length_b     9.49432
_cell_length_c     9.49435
_cell_angle_alpha  85.93516
_cell_angle_beta   74.56002
_cell_angle_gamma  74.55997
_cell_volume       423.40142
_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 0.92253 0.46107 0.69386 1.00000
  Pm2 Pm 0.61640 0.30614 0.46107 1.00000
  Pm3 Pm 0.07747 0.53893 0.30614 1.00000
  Pm4 Pm 0.38360 0.69386 0.53893 1.00000
  Dy1 Dy 0.69009 0.84834 0.77149 1.00000
  Dy2 Dy 0.30991 0.15166 0.22851 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.53842 0.77149 0.15166 1.00000
  Dy5 Dy 0.46158 0.22851 0.84834 1.00000
  Y1 Y 0.77053 0.38260 0.07634 1.00000
  Y2 Y 0.22947 0.61740 0.92366 1.00000
  Y3 Y 0.84687 0.92366 0.38260 1.00000
  Y4 Y 0.15313 0.07634 0.61740 1.00000
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