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Pm5PrCd4

Alexandria ALEX

Alex-ID: agm006038110 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm5PrCd4
Alex-ID
agm006038110
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
296.12
ų
Cell a
3.7900
Å
Cell b
3.7900
Å
Cell c
20.6147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PrCd4
Pm
5.00 · 50.0%
Pr
1.00 · 10.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-34.6938
eV
Raw total energy
-34.6938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.4467
Total magnetisation
1.2007
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Pm2PrCd3 PmPr2Cd3 Pm2Cd

Computed at

2023-10-10 19:58:04

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: agm006038110).

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 agm006038110
data_agm006038110
_cell_length_a     3.79003
_cell_length_b     3.79003
_cell_length_c     20.61466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.11514
_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 0.50000 0.12255 1.00000
  Pm2 Pm 0.50000 0.50000 0.31195 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.68805 1.00000
  Pm5 Pm 0.50000 0.50000 0.87745 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.21584 1.00000
  Cd2 Cd 0.00000 0.00000 0.40546 1.00000
  Cd3 Cd 0.00000 0.00000 0.59454 1.00000
  Cd4 Cd 0.00000 0.00000 0.78416 1.00000
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