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Pm2Pr2Y5

Alexandria ALEX

Alex-ID: agm003313530 · Space group: Ima2 (#46)

Basic Information

Formula
Pm2Pr2Y5
Alex-ID
agm003313530
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
618.83
ų
Cell a
11.9623
Å
Cell b
6.8443
Å
Cell c
10.2282
Å
α angle
109.55
°
β angle
125.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2Y5
Pm
4.00 · 22.2%
Pr
4.00 · 22.2%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
0.2080
eV/atom
Corrected total energy
-99.0248
eV
Raw total energy
-99.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
30.2299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

Pm(PrY3)2 Pm3PrY4 PmPr3Y4

Computed at

2022-01-22 05:39:18.493785

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: agm003313530).

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 agm003313530
data_agm003313530
_cell_length_a     11.96231
_cell_length_b     6.84425
_cell_length_c     10.22816
_cell_angle_alpha  109.54694
_cell_angle_beta   125.78700
_cell_angle_gamma  90.00000
_cell_volume       618.83334
_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 0.12436 0.68631 0.25422 1.00000
  Pm2 Pm 0.87564 0.43208 0.74578 1.00000
  Pm3 Pm 0.62986 0.18631 0.25422 1.00000
  Pm4 Pm 0.37014 0.93208 0.74578 1.00000
  Pr1 Pr 0.00000 0.01040 0.00000 1.00000
  Pr2 Pr 0.50000 0.51040 0.00000 1.00000
  Pr3 Pr 0.25877 0.35870 0.50000 1.00000
  Pr4 Pr 0.74123 0.85870 0.50000 1.00000
  Y1 Y 0.20389 0.64981 0.89415 1.00000
  Y2 Y 0.79611 0.75567 0.10585 1.00000
  Y3 Y 0.19026 0.14981 0.89415 1.00000
  Y4 Y 0.80974 0.25567 0.10585 1.00000
  Y5 Y 0.37642 0.03649 0.28486 1.00000
  Y6 Y 0.62358 0.75162 0.71514 1.00000
  Y7 Y 0.40845 0.53649 0.28486 1.00000
  Y8 Y 0.59155 0.25162 0.71514 1.00000
  Y9 Y 0.00506 0.65491 0.50000 1.00000
  Y10 Y 0.99494 0.15491 0.50000 1.00000
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