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Pr2Y2Mg5

Alexandria ALEX

Alex-ID: agm009357628 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y2Mg5
Alex-ID
agm009357628
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.43
ų
Cell a
6.3047
Å
Cell b
6.3047
Å
Cell c
12.0258
Å
α angle
71.77
°
β angle
71.77
°
γ angle
34.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y2Mg5
Pr
2.00 · 22.2%
Y
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-30.7407
eV
Raw total energy
-30.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
9.7096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

PrYMg2 PrMg3 YMg

Computed at

2024-04-22 17:48:32.723813

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: agm009357628).

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 agm009357628
data_agm009357628
_cell_length_a     6.30466
_cell_length_b     6.30466
_cell_length_c     12.02583
_cell_angle_alpha  71.77434
_cell_angle_beta   71.77434
_cell_angle_gamma  34.12773
_cell_volume       253.42513
_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 0.32218 0.32218 0.72564 1.00000
  Pr2 Pr 0.67782 0.67782 0.27436 1.00000
  Y1 Y 0.00900 0.00900 0.83562 1.00000
  Y2 Y 0.99100 0.99100 0.16438 1.00000
  Mg1 Mg 0.34611 0.34611 0.40506 1.00000
  Mg2 Mg 0.65389 0.65389 0.59494 1.00000
  Mg3 Mg 0.67167 0.67167 0.96175 1.00000
  Mg4 Mg 0.32833 0.32833 0.03825 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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