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Pm4DyIn

Alexandria ALEX

Alex-ID: agm070404792 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4DyIn
Alex-ID
agm070404792
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
188.28
ų
Cell a
8.0736
Å
Cell b
8.0736
Å
Cell c
4.9752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4DyIn
Pm
4.00 · 66.7%
Dy
1.00 · 16.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-27.2595
eV
Raw total energy
-27.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.0418
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_514_spg6

Decomposition

Pm3Dy5 Pm5DyIn2 Pm

Computed at

2025-04-16 19:48:00

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: agm070404792).

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 agm070404792
data_agm070404792
_cell_length_a     8.07359
_cell_length_b     8.07359
_cell_length_c     4.97520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.50835
_cell_volume       188.28222
_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 0.66098 0.33902 0.00000 1.00000
  Pm2 Pm 0.33902 0.66098 0.00000 1.00000
  Pm3 Pm 0.16175 0.83825 0.50000 1.00000
  Pm4 Pm 0.83825 0.16175 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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