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CePm2PrY5

Alexandria ALEX

Alex-ID: agm005146547 · Space group: P4/mbm (#127)

Basic Information

Formula
CePm2PrY5
Alex-ID
agm005146547
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
610.24
ų
Cell a
7.9920
Å
Cell b
8.7382
Å
Cell c
8.7382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2PrY5
Ce
2.00 · 11.1%
Pm
4.00 · 22.2%
Pr
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
0.2664
eV/atom
Corrected total energy
-100.2739
eV
Raw total energy
-100.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3079
Total magnetisation
2.4553
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Pm(PrY3)2 Pm2PrY6 Pm3PrY4 Ce

Computed at

2023-01-19 16:40:18.999428

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: agm005146547).

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 agm005146547
data_agm005146547
_cell_length_a     7.99195
_cell_length_b     8.73823
_cell_length_c     8.73823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       610.23888
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.61822 0.11822 1.00000
  Pm2 Pm 0.50000 0.11822 0.38178 1.00000
  Pm3 Pm 0.50000 0.88178 0.61822 1.00000
  Pm4 Pm 0.50000 0.38178 0.88178 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.22870 0.20626 0.70626 1.00000
  Y4 Y 0.22870 0.79374 0.29374 1.00000
  Y5 Y 0.22870 0.29374 0.20626 1.00000
  Y6 Y 0.22870 0.70626 0.79374 1.00000
  Y7 Y 0.77130 0.20626 0.70626 1.00000
  Y8 Y 0.77130 0.70626 0.79374 1.00000
  Y9 Y 0.77130 0.79374 0.29374 1.00000
  Y10 Y 0.77130 0.29374 0.20626 1.00000
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