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Ce(PmPr4)2

Alexandria ALEX

Alex-ID: agm005993763 · Space group: Immm (#71)

Basic Information

Formula
Ce(PmPr4)2
Alex-ID
agm005993763
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.93
ų
Cell a
5.7869
Å
Cell b
8.3512
Å
Cell c
9.5695
Å
α angle
115.87
°
β angle
107.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PmPr4)2
Ce
1.00 · 9.1%
Pm
2.00 · 18.2%
Pr
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.1158
eV/atom
Corrected total energy
-52.4323
eV
Raw total energy
-52.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.8543
Total magnetisation
0.9780
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Pm2Pr Ce Pr

Computed at

2023-09-25 12:15:04

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: agm005993763).

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 agm005993763
data_agm005993763
_cell_length_a     5.78690
_cell_length_b     8.35123
_cell_length_c     9.56954
_cell_angle_alpha  115.87055
_cell_angle_beta   107.59943
_cell_angle_gamma  90.00000
_cell_volume       391.92809
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.20001 0.69998 0.40002 1.00000
  Pm2 Pm 0.79999 0.30002 0.59998 1.00000
  Pr1 Pr 0.63427 0.84325 0.26854 1.00000
  Pr2 Pr 0.36575 0.57473 0.73150 1.00000
  Pr3 Pr 0.16070 0.16072 0.32141 1.00000
  Pr4 Pr 0.99999 0.28739 0.99998 1.00000
  Pr5 Pr 0.83930 0.83928 0.67859 1.00000
  Pr6 Pr 0.63425 0.42527 0.26850 1.00000
  Pr7 Pr 0.36573 0.15675 0.73146 1.00000
  Pr8 Pr 0.00001 0.71261 0.00002 1.00000
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