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PmDy3Y8

Alexandria ALEX

Alex-ID: agm005954591 · Space group: I-42m (#121)

Basic Information

Formula
PmDy3Y8
Alex-ID
agm005954591
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
432.21
ų
Cell a
8.3928
Å
Cell b
8.3928
Å
Cell c
8.3928
Å
α angle
94.30
°
β angle
117.55
°
γ angle
117.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3Y8
Pm
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6677
eV/atom
Formation energy
0.6622
eV/atom
Corrected total energy
-62.3204
eV
Raw total energy
-62.3204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.7465
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2023-09-13 01:18:51

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: agm005954591).

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 agm005954591
data_agm005954591
_cell_length_a     8.39282
_cell_length_b     8.39282
_cell_length_c     8.39282
_cell_angle_alpha  94.30198
_cell_angle_beta   117.54812
_cell_angle_gamma  117.54813
_cell_volume       432.20563
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50876 0.26285 0.26285 1.00000
  Y2 Y 0.49124 0.75409 0.75409 1.00000
  Y3 Y 1.00000 0.73715 0.24591 1.00000
  Y4 Y 1.00000 0.24591 0.73715 1.00000
  Y5 Y 0.25277 0.37965 0.37965 1.00000
  Y6 Y 0.74723 0.12689 0.12689 1.00000
  Y7 Y 0.00000 0.62035 0.87311 1.00000
  Y8 Y 1.00000 0.87311 0.62035 1.00000
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