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Pm2PrNdY

Alexandria ALEX

Alex-ID: agm004994169 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2PrNdY
Alex-ID
agm004994169
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
365.58
ų
Cell a
7.2484
Å
Cell b
8.4860
Å
Cell c
7.3026
Å
α angle
125.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrNdY
Pm
4.00 · 40.0%
Pr
2.00 · 20.0%
Nd
2.00 · 20.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3786
eV/atom
Formation energy
0.3730
eV/atom
Corrected total energy
-47.3114
eV
Raw total energy
-47.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4376
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

Pm3PrY4 Pm2Pr Pr3Nd3Y2 Pm2Nd

Computed at

2022-07-05 06:03:31.616537

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: agm004994169).

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 agm004994169
data_agm004994169
_cell_length_a     7.24838
_cell_length_b     8.48595
_cell_length_c     7.30258
_cell_angle_alpha  125.52260
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.57962
_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 0.50000 0.31218 0.00000 1.00000
  Pm2 Pm 0.00000 0.68782 1.00000 1.00000
  Pm3 Pm 0.50000 0.68782 1.00000 1.00000
  Pm4 Pm 0.00000 0.31218 0.00000 1.00000
  Pr1 Pr 0.25000 0.72422 0.44844 1.00000
  Pr2 Pr 0.75000 0.27578 0.55156 1.00000
  Nd1 Nd 0.25000 0.98557 0.97114 1.00000
  Nd2 Nd 0.75000 0.01443 0.02886 1.00000
  Y1 Y 0.75000 0.73414 0.46827 1.00000
  Y2 Y 0.25000 0.26586 0.53173 1.00000
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