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CePm(Pr3Er)2

Alexandria ALEX

Alex-ID: agm004987948 · Space group: C2/m (#12)

Basic Information

Formula
CePm(Pr3Er)2
Alex-ID
agm004987948
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.04
ų
Cell a
8.9544
Å
Cell b
7.0932
Å
Cell c
6.6753
Å
α angle
122.09
°
β angle
100.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(Pr3Er)2
Ce
1.00 · 10.0%
Pm
1.00 · 10.0%
Pr
6.00 · 60.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
0.2335
eV/atom
Corrected total energy
-46.1790
eV
Raw total energy
-46.1790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.8309
Total magnetisation
1.2450
μB

Additional Information

Prototype ID

ABC2D6_717_spg12

Decomposition

Pm2Pr Pm2PrEr6 Ce Pr

Computed at

2022-07-21 23:22:01.582961

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: agm004987948).

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 agm004987948
data_agm004987948
_cell_length_a     8.95440
_cell_length_b     7.09320
_cell_length_c     6.67528
_cell_angle_alpha  122.09359
_cell_angle_beta   100.33824
_cell_angle_gamma  90.00000
_cell_volume       351.03914
_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 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.41977 0.63118 0.26236 1.00000
  Pr2 Pr 0.20120 0.06528 0.66249 1.00000
  Pr3 Pr 0.79880 0.40279 0.33751 1.00000
  Pr4 Pr 0.20120 0.59721 0.66249 1.00000
  Pr5 Pr 0.79880 0.93472 0.33751 1.00000
  Pr6 Pr 0.58023 0.36882 0.73764 1.00000
  Er1 Er 0.15672 0.09350 0.18700 1.00000
  Er2 Er 0.84328 0.90650 0.81300 1.00000
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