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Pm3(DyGa)4

Alexandria ALEX

Alex-ID: agm003378699 · Space group: Immm (#71)

Basic Information

Formula
Pm3(DyGa)4
Alex-ID
agm003378699
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.91
ų
Cell a
4.9934
Å
Cell b
7.0339
Å
Cell c
9.4394
Å
α angle
111.87
°
β angle
105.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DyGa)4
Pm
3.00 · 27.3%
Dy
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.3729
eV/atom
Corrected total energy
-48.8857
eV
Raw total energy
-48.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0327
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Pm2DyGa2 Dy3Ga2 Pm

Computed at

2022-02-09 02:50:32.192492

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: agm003378699).

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 agm003378699
data_agm003378699
_cell_length_a     4.99335
_cell_length_b     7.03388
_cell_length_c     9.43943
_cell_angle_alpha  111.87480
_cell_angle_beta   105.33691
_cell_angle_gamma  90.00000
_cell_volume       294.90566
_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 0.10145 0.10145 0.20289 1.00000
  Pm2 Pm 0.89855 0.89855 0.79711 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.32333 0.09490 0.64667 1.00000
  Dy2 Dy 0.67667 0.44823 0.35333 1.00000
  Dy3 Dy 0.67667 0.90510 0.35333 1.00000
  Dy4 Dy 0.32333 0.55177 0.64667 1.00000
  Ga1 Ga 0.18221 0.68221 0.36442 1.00000
  Ga2 Ga 0.81779 0.31779 0.63558 1.00000
  Ga3 Ga 0.50000 0.80733 0.00000 1.00000
  Ga4 Ga 0.50000 0.19267 1.00000 1.00000
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