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PmPrNd2Y5

Alexandria ALEX

Alex-ID: agm005146401 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PmPrNd2Y5
Alex-ID
agm005146401
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
604.14
ų
Cell a
8.7511
Å
Cell b
8.7511
Å
Cell c
10.0262
Å
α angle
115.88
°
β angle
115.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrNd2Y5
Pm
2.00 · 11.1%
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
0.2342
eV/atom
Corrected total energy
-98.5740
eV
Raw total energy
-98.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm3NdY4 Pm(NdY3)2 Pr(NdY3)2 Pr3Nd3Y2

Computed at

2023-01-19 17:20:19.850059

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: agm005146401).

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 agm005146401
data_agm005146401
_cell_length_a     8.75110
_cell_length_b     8.75110
_cell_length_c     10.02616
_cell_angle_alpha  115.87527
_cell_angle_beta   115.87527
_cell_angle_gamma  90.00000
_cell_volume       604.13748
_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 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.11780 0.38220 0.00000 1.00000
  Nd2 Nd 0.61780 0.11780 1.00000 1.00000
  Nd3 Nd 0.38220 0.88220 0.00000 1.00000
  Nd4 Nd 0.88220 0.61780 0.00000 1.00000
  Y1 Y 0.92914 0.42914 0.27389 1.00000
  Y2 Y 0.65525 0.15525 0.72611 1.00000
  Y3 Y 0.07086 0.57086 0.72611 1.00000
  Y4 Y 0.15525 0.07086 0.72611 1.00000
  Y5 Y 0.57086 0.65525 0.72611 1.00000
  Y6 Y 0.84475 0.92914 0.27389 1.00000
  Y7 Y 0.42914 0.34475 0.27389 1.00000
  Y8 Y 0.34475 0.84475 0.27389 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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