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PmDy4Y7

Alexandria ALEX

Alex-ID: agm003665536 · Space group: C2/m (#12)

Basic Information

Formula
PmDy4Y7
Alex-ID
agm003665536
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.49
ų
Cell a
5.8764
Å
Cell b
11.6479
Å
Cell c
6.7234
Å
α angle
82.87
°
β angle
64.09
°
γ angle
75.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy4Y7
Pm
1.00 · 8.3%
Dy
4.00 · 33.3%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2897
eV/atom
Formation energy
0.2845
eV/atom
Corrected total energy
-64.9934
eV
Raw total energy
-64.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.0944
Total magnetisation
0.0216
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2022-05-04 04:41:34.882534

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: agm003665536).

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 agm003665536
data_agm003665536
_cell_length_a     5.87637
_cell_length_b     11.64792
_cell_length_c     6.72336
_cell_angle_alpha  82.86684
_cell_angle_beta   64.08664
_cell_angle_gamma  75.38931
_cell_volume       400.49015
_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 0.63582 0.22516 0.50321 1.00000
  Dy2 Dy 0.36418 0.77484 0.49679 1.00000
  Dy3 Dy 0.75244 0.68244 0.81268 1.00000
  Dy4 Dy 0.24756 0.31756 0.18732 1.00000
  Y1 Y 0.78938 0.92253 0.49872 1.00000
  Y2 Y 0.21062 0.07747 0.50128 1.00000
  Y3 Y 0.05924 0.67363 0.20788 1.00000
  Y4 Y 0.94076 0.32637 0.79212 1.00000
  Y5 Y 0.36520 0.50281 0.76678 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63480 0.49719 0.23322 1.00000
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