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Pr3YMg

Alexandria ALEX

Alex-ID: agm005756671 · Space group: C2/m (#12)

Basic Information

Formula
Pr3YMg
Alex-ID
agm005756671
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.63
ų
Cell a
3.5776
Å
Cell b
8.7002
Å
Cell c
11.5976
Å
α angle
108.07
°
β angle
98.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YMg
Pr
6.00 · 60.0%
Y
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-44.1471
eV
Raw total energy
-44.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
15.5176
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

Pr2YMg3 PrY2 Pr

Computed at

2023-07-04 17:42:33.465474

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: agm005756671).

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 agm005756671
data_agm005756671
_cell_length_a     3.57765
_cell_length_b     8.70017
_cell_length_c     11.59757
_cell_angle_alpha  108.07309
_cell_angle_beta   98.87280
_cell_angle_gamma  90.00000
_cell_volume       338.62991
_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
  Pr1 Pr 0.01647 0.22462 0.03293 1.00000
  Pr2 Pr 0.98353 0.77538 0.96707 1.00000
  Pr3 Pr 0.37827 0.96365 0.75653 1.00000
  Pr4 Pr 0.62173 0.03635 0.24347 1.00000
  Pr5 Pr 0.17557 0.43842 0.35114 1.00000
  Pr6 Pr 0.82443 0.56158 0.64886 1.00000
  Y1 Y 0.73291 0.81756 0.46582 1.00000
  Y2 Y 0.26709 0.18244 0.53418 1.00000
  Mg1 Mg 0.57564 0.59677 0.15127 1.00000
  Mg2 Mg 0.42436 0.40323 0.84873 1.00000
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