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Ce2PmPr8

Alexandria ALEX

Alex-ID: agm005993758 · Space group: Immm (#71)

Basic Information

Formula
Ce2PmPr8
Alex-ID
agm005993758
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
390.11
ų
Cell a
5.6943
Å
Cell b
8.4424
Å
Cell c
9.5799
Å
α angle
116.14
°
β angle
107.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmPr8
Ce
2.00 · 18.2%
Pm
1.00 · 9.1%
Pr
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
0.1553
eV/atom
Corrected total energy
-53.1816
eV
Raw total energy
-53.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.9756
Total magnetisation
1.6800
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Pm2Pr Ce Pr

Computed at

2023-09-25 10:48:37

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: agm005993758).

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 agm005993758
data_agm005993758
_cell_length_a     5.69434
_cell_length_b     8.44240
_cell_length_c     9.57990
_cell_angle_alpha  116.14385
_cell_angle_beta   107.28970
_cell_angle_gamma  90.00000
_cell_volume       390.11016
_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 0.19973 0.69971 0.39946 1.00000
  Ce2 Ce 0.80027 0.30029 0.60054 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.64032 0.84551 0.28063 1.00000
  Pr2 Pr 0.35969 0.56490 0.71938 1.00000
  Pr3 Pr 0.15792 0.15793 0.31585 1.00000
  Pr4 Pr 0.99999 0.29732 0.99999 1.00000
  Pr5 Pr 0.84208 0.84207 0.68415 1.00000
  Pr6 Pr 0.64031 0.43510 0.28062 1.00000
  Pr7 Pr 0.35968 0.15449 0.71937 1.00000
  Pr8 Pr 0.00001 0.70268 0.00002 1.00000
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