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Pm2Dy2InGa4

Alexandria ALEX

Alex-ID: agm004568356 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2Dy2InGa4
Alex-ID
agm004568356
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.31
ų
Cell a
6.8670
Å
Cell b
6.8670
Å
Cell c
6.8670
Å
α angle
94.66
°
β angle
117.35
°
γ angle
117.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2InGa4
Pm
2.00 · 22.2%
Dy
2.00 · 22.2%
In
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4871
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-34.8431
eV
Raw total energy
-34.8431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5107
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

DyGa Pm2InGa2

Computed at

2022-06-19 13:40:42.410295

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: agm004568356).

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 agm004568356
data_agm004568356
_cell_length_a     6.86702
_cell_length_b     6.86702
_cell_length_c     6.86702
_cell_angle_alpha  94.65898
_cell_angle_beta   117.34759
_cell_angle_gamma  117.34759
_cell_volume       237.30726
_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 0.68707 0.68707 1.00000
  Pm2 Pm 0.00000 0.31293 0.31293 1.00000
  Dy1 Dy 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.74093 0.25907 1.00000
  Ga2 Ga 0.48187 0.74093 0.74093 1.00000
  Ga3 Ga 0.00000 0.25907 0.74093 1.00000
  Ga4 Ga 0.51813 0.25907 0.25907 1.00000
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