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Pr12Y5Mg2

Alexandria ALEX

Alex-ID: agm003369062 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Y5Mg2
Alex-ID
agm003369062
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
647.21
ų
Cell a
9.2536
Å
Cell b
12.4282
Å
Cell c
8.7661
Å
α angle
132.09
°
β angle
90.00
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Y5Mg2
Pr
12.00 · 63.2%
Y
5.00 · 26.3%
Mg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-91.3574
eV
Raw total energy
-91.3574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0613
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pr2YMg3 PrY2 Pr

Computed at

2022-02-07 05:01:06.068455

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: agm003369062).

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 agm003369062
data_agm003369062
_cell_length_a     9.25363
_cell_length_b     12.42821
_cell_length_c     8.76612
_cell_angle_alpha  132.08876
_cell_angle_beta   90.00000
_cell_angle_gamma  111.85650
_cell_volume       647.20856
_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 0.07947 0.15895 0.27642 1.00000
  Pr2 Pr 0.03736 0.70369 0.93890 1.00000
  Pr3 Pr 0.66633 0.70369 0.93890 1.00000
  Pr4 Pr 0.17628 0.74414 0.42771 1.00000
  Pr5 Pr 0.56786 0.74414 0.42771 1.00000
  Pr6 Pr 0.55889 0.11778 0.77493 1.00000
  Pr7 Pr 0.44111 0.88222 0.22507 1.00000
  Pr8 Pr 0.82372 0.25586 0.57229 1.00000
  Pr9 Pr 0.43214 0.25586 0.57229 1.00000
  Pr10 Pr 0.96264 0.29631 0.06110 1.00000
  Pr11 Pr 0.33367 0.29631 0.06110 1.00000
  Pr12 Pr 0.92053 0.84105 0.72358 1.00000
  Y1 Y 0.29768 0.59536 0.62372 1.00000
  Y2 Y 0.23183 0.46365 0.89325 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.76817 0.53635 0.10675 1.00000
  Y5 Y 0.70232 0.40464 0.37628 1.00000
  Mg1 Mg 0.66199 0.00000 1.00000 1.00000
  Mg2 Mg 0.33801 1.00000 0.00000 1.00000
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