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Pm7Dy4Y

Alexandria ALEX

Alex-ID: agm003665534 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Dy4Y
Alex-ID
agm003665534
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.49
ų
Cell a
6.0155
Å
Cell b
11.6760
Å
Cell c
6.7551
Å
α angle
83.58
°
β angle
63.56
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Dy4Y
Pm
7.00 · 58.3%
Dy
4.00 · 33.3%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
0.2609
eV/atom
Corrected total energy
-55.0020
eV
Raw total energy
-55.0020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.9565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm5Y Pm3Dy5 PmY2

Computed at

2022-04-28 03:50:39.332620

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: agm003665534).

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 agm003665534
data_agm003665534
_cell_length_a     6.01555
_cell_length_b     11.67603
_cell_length_c     6.75510
_cell_angle_alpha  83.58212
_cell_angle_beta   63.56002
_cell_angle_gamma  75.07215
_cell_volume       410.49447
_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 0.78794 0.92075 0.50337 1.00000
  Pm2 Pm 0.21206 0.07925 0.49663 1.00000
  Pm3 Pm 0.06085 0.67799 0.20031 1.00000
  Pm4 Pm 0.93915 0.32201 0.79969 1.00000
  Pm5 Pm 0.36951 0.50126 0.75973 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63049 0.49874 0.24027 1.00000
  Dy1 Dy 0.64076 0.22371 0.49477 1.00000
  Dy2 Dy 0.35924 0.77629 0.50523 1.00000
  Dy3 Dy 0.75545 0.68000 0.80911 1.00000
  Dy4 Dy 0.24455 0.32000 0.19089 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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