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Pm6Dy5In

Alexandria ALEX

Alex-ID: agm006116263 · Space group: Immm (#71)

Basic Information

Formula
Pm6Dy5In
Alex-ID
agm006116263
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.19
ų
Cell a
5.0201
Å
Cell b
9.4576
Å
Cell c
9.4576
Å
α angle
107.39
°
β angle
105.37
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy5In
Dy
5.00 · 41.7%
In
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-54.9600
eV
Raw total energy
-54.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
15.6767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm3Dy5 Pm5DyIn2 Pm

Computed at

2023-08-29 02:36:49.500058

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: agm006116263).

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 agm006116263
data_agm006116263
_cell_length_a     5.02014
_cell_length_b     9.45761
_cell_length_c     9.45761
_cell_angle_alpha  107.38927
_cell_angle_beta   105.36839
_cell_angle_gamma  105.36839
_cell_volume       383.18728
_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
  Dy1 Dy 0.50000 0.16714 0.83286 1.00000
  Dy2 Dy 0.00000 0.33569 0.66431 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 1.00000 0.66431 0.33569 1.00000
  Dy5 Dy 0.50000 0.83286 0.16714 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.24583 0.08036 0.41118 1.00000
  Pm2 Pm 0.75417 0.58883 0.91964 1.00000
  Pm3 Pm 0.74473 0.24467 0.24467 1.00000
  Pm4 Pm 0.25527 0.75533 0.75533 1.00000
  Pm5 Pm 0.24583 0.41117 0.08036 1.00000
  Pm6 Pm 0.75417 0.91964 0.58882 1.00000
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