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Pm2Dy2Y7

Alexandria ALEX

Alex-ID: agm003318293 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy2Y7
Alex-ID
agm003318293
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.76
ų
Cell a
8.7433
Å
Cell b
6.5378
Å
Cell c
6.5378
Å
α angle
93.48
°
β angle
81.76
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Y7
Pm
2.00 · 18.2%
Dy
2.00 · 18.2%
Y
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.1058
eV/atom
Corrected total energy
-62.7866
eV
Raw total energy
-62.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5837
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2022-01-22 14:50:35.119101

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: agm003318293).

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 agm003318293
data_agm003318293
_cell_length_a     8.74330
_cell_length_b     6.53775
_cell_length_c     6.53775
_cell_angle_alpha  93.48346
_cell_angle_beta   81.75675
_cell_angle_gamma  81.75675
_cell_volume       364.76192
_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 0.32287 0.67713 1.00000
  Pm2 Pm 0.50000 0.67713 0.32287 1.00000
  Dy1 Dy 0.85475 0.39513 0.39513 1.00000
  Dy2 Dy 0.14525 0.60487 0.60487 1.00000
  Y1 Y 0.20608 0.08133 0.44545 1.00000
  Y2 Y 0.79392 0.55455 0.91867 1.00000
  Y3 Y 0.79392 0.91867 0.55455 1.00000
  Y4 Y 0.20608 0.44545 0.08133 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.40570 0.85036 0.85036 1.00000
  Y7 Y 0.59430 0.14964 0.14964 1.00000
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