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Pm2Dy2GaIr4

Alexandria ALEX

Alex-ID: agm004568280 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2Dy2GaIr4
Alex-ID
agm004568280
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.59
ų
Cell a
6.4671
Å
Cell b
6.4671
Å
Cell c
6.4671
Å
α angle
92.10
°
β angle
118.80
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2GaIr4
Pm
2.00 · 22.2%
Dy
2.00 · 22.2%
Ga
1.00 · 11.1%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4754
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-60.0683
eV
Raw total energy
-60.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Pm2GaIr2 DyIr2 Dy4Ir3

Computed at

2022-06-19 13:46:21.642754

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: agm004568280).

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 agm004568280
data_agm004568280
_cell_length_a     6.46707
_cell_length_b     6.46707
_cell_length_c     6.46707
_cell_angle_alpha  92.09675
_cell_angle_beta   118.79691
_cell_angle_gamma  118.79691
_cell_volume       194.58984
_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 1.00000 0.69128 0.69128 1.00000
  Pm2 Pm 0.00000 0.30872 0.30872 1.00000
  Dy1 Dy 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.74030 0.25970 1.00000
  Ir2 Ir 0.48059 0.74030 0.74030 1.00000
  Ir3 Ir 0.00000 0.25970 0.74030 1.00000
  Ir4 Ir 0.51941 0.25970 0.25970 1.00000
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