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Pm7Dy4In

Alexandria ALEX

Alex-ID: agm006092265 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Dy4In
Alex-ID
agm006092265
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.86
ų
Cell a
6.4523
Å
Cell b
5.6485
Å
Cell c
11.6046
Å
α angle
75.94
°
β angle
79.43
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Dy4In
Pm
7.00 · 58.3%
Dy
4.00 · 33.3%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-53.9930
eV
Raw total energy
-53.9930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
18.6816
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_317_spg12

Decomposition

Pm3Dy5 Pm5DyIn2 Pm

Computed at

2023-08-15 22:16:52.695724

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: agm006092265).

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 agm006092265
data_agm006092265
_cell_length_a     6.45235
_cell_length_b     5.64848
_cell_length_c     11.60462
_cell_angle_alpha  75.93823
_cell_angle_beta   79.43398
_cell_angle_gamma  90.02414
_cell_volume       402.86246
_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 0.81078 0.54711 0.90600 1.00000
  Pm2 Pm 0.18922 0.45289 0.09400 1.00000
  Pm3 Pm 0.01445 0.13821 0.72422 1.00000
  Pm4 Pm 0.98555 0.86179 0.27578 1.00000
  Pm5 Pm 0.43100 0.79157 0.41699 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.56900 0.20843 0.58301 1.00000
  Dy1 Dy 0.65436 0.38414 0.23126 1.00000
  Dy2 Dy 0.34564 0.61586 0.76874 1.00000
  Dy3 Dy 0.89588 0.70723 0.58574 1.00000
  Dy4 Dy 0.10412 0.29277 0.41426 1.00000
  In1 In 0.00000 0.00000 1.00000 1.00000
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