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Pm2Pr5Er2

Alexandria ALEX

Alex-ID: agm009389372 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr5Er2
Alex-ID
agm009389372
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.25
ų
Cell a
9.7498
Å
Cell b
9.7498
Å
Cell c
9.7855
Å
α angle
64.90
°
β angle
64.90
°
γ angle
21.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5Er2
Pm
2.00 · 22.2%
Pr
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-42.4928
eV
Raw total energy
-42.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9844
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_496_spg12

Decomposition

Pm2PrEr6 Pm2Pr Pr

Computed at

2024-05-05 08:55:14.787620

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: agm009389372).

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 agm009389372
data_agm009389372
_cell_length_a     9.74978
_cell_length_b     9.74978
_cell_length_c     9.78549
_cell_angle_alpha  64.90324
_cell_angle_beta   64.90324
_cell_angle_gamma  21.77748
_cell_volume       311.25274
_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 0.81621 0.81621 0.83315 1.00000
  Pm2 Pm 0.18379 0.18379 0.16685 1.00000
  Pr1 Pr 0.66516 0.66516 0.50281 1.00000
  Pr2 Pr 0.33484 0.33484 0.49719 1.00000
  Pr3 Pr 0.85416 0.85416 0.16189 1.00000
  Pr4 Pr 0.14584 0.14584 0.83811 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.48203 0.48203 0.83295 1.00000
  Er2 Er 0.51797 0.51797 0.16705 1.00000
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