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Pm9DyIn2

Alexandria ALEX

Alex-ID: agm005897076 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm9DyIn2
Alex-ID
agm005897076
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
378.13
ų
Cell a
4.9785
Å
Cell b
4.9785
Å
Cell c
15.2559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm9DyIn2
Pm
9.00 · 75.0%
Dy
1.00 · 8.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1677
eV/atom
Corrected total energy
-54.9116
eV
Raw total energy
-54.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Pm5DyIn2 Pm

Computed at

2023-07-24 08:58:53.676807

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: agm005897076).

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 agm005897076
data_agm005897076
_cell_length_a     4.97854
_cell_length_b     4.97855
_cell_length_c     15.25585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.13014
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.33726 1.00000
  Pm3 Pm 0.50000 0.50000 0.66274 1.00000
  Pm4 Pm 0.50000 0.00000 0.17300 1.00000
  Pm5 Pm 0.50000 0.00000 0.50000 1.00000
  Pm6 Pm 0.50000 0.00000 0.82700 1.00000
  Pm7 Pm 0.00000 0.50000 0.17300 1.00000
  Pm8 Pm 0.00000 0.50000 0.50000 1.00000
  Pm9 Pm 0.00000 0.50000 0.82700 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.33873 1.00000
  In2 In 0.00000 0.00000 0.66127 1.00000
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