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PmDy3In4

Alexandria ALEX

Alex-ID: agm012767368 · Space group: P4/mmm (#123)

Basic Information

Formula
PmDy3In4
Alex-ID
agm012767368
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.89
ų
Cell a
5.3473
Å
Cell b
5.3473
Å
Cell c
7.5504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3In4
Pm
1.00 · 12.5%
Dy
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.4572
eV/atom
Corrected total energy
-33.2977
eV
Raw total energy
-33.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
3.3929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

PmDyIn2 DyIn

Computed at

2024-07-21 11:38:16.150971

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: agm012767368).

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 agm012767368
data_agm012767368
_cell_length_a     5.34733
_cell_length_b     5.34733
_cell_length_c     7.55037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.89469
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.74506 1.00000
  In2 In 0.00000 0.50000 0.25494 1.00000
  In3 In 0.50000 0.00000 0.25494 1.00000
  In4 In 0.50000 0.00000 0.74506 1.00000
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