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Pm2(DyIn)5

Alexandria ALEX

Alex-ID: agm003374772 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(DyIn)5
Alex-ID
agm003374772
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.00
ų
Cell a
5.1131
Å
Cell b
6.4992
Å
Cell c
11.9789
Å
α angle
107.44
°
β angle
90.00
°
γ angle
113.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(DyIn)5
Pm
2.00 · 16.7%
Dy
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.2926
eV/atom
Corrected total energy
-49.8799
eV
Raw total energy
-49.8799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
12.7149
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Dy5In3 PmIn

Computed at

2022-02-08 18:45:02.932396

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: agm003374772).

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 agm003374772
data_agm003374772
_cell_length_a     5.11311
_cell_length_b     6.49922
_cell_length_c     11.97887
_cell_angle_alpha  107.43759
_cell_angle_beta   90.00000
_cell_angle_gamma  113.16393
_cell_volume       345.99521
_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 0.07239 0.14479 0.75734 1.00000
  Pm2 Pm 0.92761 0.85521 0.24266 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.65192 0.30384 0.00403 1.00000
  Dy3 Dy 0.63185 0.26370 0.27862 1.00000
  Dy4 Dy 0.36815 0.73630 0.72138 1.00000
  Dy5 Dy 0.34808 0.69616 0.99597 1.00000
  In1 In 0.16967 0.33934 0.46655 1.00000
  In2 In 0.74496 0.48992 0.78144 1.00000
  In3 In 0.25504 0.51008 0.21856 1.00000
  In4 In 0.83033 0.66066 0.53345 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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