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Pr3Y6Mg

Alexandria ALEX

Alex-ID: agm005993852 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3Y6Mg
Alex-ID
agm005993852
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
654.71
ų
Cell a
5.1503
Å
Cell b
11.1505
Å
Cell c
11.4053
Å
α angle
91.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y6Mg
Pr
6.00 · 30.0%
Y
12.00 · 60.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-108.9893
eV
Raw total energy
-108.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

PrYMg2 Y2Mg PrY2

Computed at

2023-09-17 19:44:05

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: agm005993852).

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 agm005993852
data_agm005993852
_cell_length_a     5.15028
_cell_length_b     11.15047
_cell_length_c     11.40527
_cell_angle_alpha  91.66819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       654.70505
_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 0.25000 0.55180 0.40223 1.00000
  Pr2 Pr 0.75000 0.44820 0.59777 1.00000
  Pr3 Pr 0.25000 0.34496 0.79287 1.00000
  Pr4 Pr 0.75000 0.65504 0.20713 1.00000
  Pr5 Pr 0.25000 0.75383 0.00807 1.00000
  Pr6 Pr 0.75000 0.24617 0.99193 1.00000
  Y1 Y 0.25000 0.44772 0.10165 1.00000
  Y2 Y 0.75000 0.55228 0.89835 1.00000
  Y3 Y 0.25000 0.15161 0.18967 1.00000
  Y4 Y 0.75000 0.84839 0.81033 1.00000
  Y5 Y 0.25000 0.65753 0.70153 1.00000
  Y6 Y 0.75000 0.34247 0.29847 1.00000
  Y7 Y 0.25000 0.23462 0.49360 1.00000
  Y8 Y 0.75000 0.76538 0.50640 1.00000
  Y9 Y 0.25000 0.86290 0.31387 1.00000
  Y10 Y 0.75000 0.13710 0.68613 1.00000
  Y11 Y 0.25000 0.04583 0.89430 1.00000
  Y12 Y 0.75000 0.95417 0.10570 1.00000
  Mg1 Mg 0.25000 0.94652 0.60684 1.00000
  Mg2 Mg 0.75000 0.05348 0.39316 1.00000
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