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Pm12Pr2Er5

Alexandria ALEX

Alex-ID: agm005673631 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Pr2Er5
Alex-ID
agm005673631
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.84
ų
Cell a
11.6953
Å
Cell b
8.7528
Å
Cell c
9.4254
Å
α angle
70.78
°
β angle
90.00
°
γ angle
131.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Pr2Er5
Pm
12.00 · 63.2%
Pr
2.00 · 10.5%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-87.2387
eV
Raw total energy
-87.2387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

Pm Pm2Pr PmEr2

Computed at

2023-06-26 06:56:36.553634

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: agm005673631).

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 agm005673631
data_agm005673631
_cell_length_a     11.69533
_cell_length_b     8.75278
_cell_length_c     9.42538
_cell_angle_alpha  70.78029
_cell_angle_beta   90.00004
_cell_angle_gamma  131.91996
_cell_volume       643.83856
_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 0.11708 0.23416 0.05967 1.00000
  Pm2 Pm 0.04957 0.60957 0.80149 1.00000
  Pm3 Pm 0.56000 0.60957 0.80149 1.00000
  Pm4 Pm 0.17223 0.78376 0.41767 1.00000
  Pm5 Pm 0.61153 0.78376 0.41767 1.00000
  Pm6 Pm 0.42146 0.84291 0.78215 1.00000
  Pm7 Pm 0.57854 0.15709 0.21785 1.00000
  Pm8 Pm 0.82777 0.21624 0.58233 1.00000
  Pm9 Pm 0.38847 0.21624 0.58233 1.00000
  Pm10 Pm 0.95043 0.39043 0.19851 1.00000
  Pm11 Pm 0.44000 0.39043 0.19851 1.00000
  Pm12 Pm 0.88292 0.76584 0.94033 1.00000
  Pr1 Pr 0.72583 0.00000 1.00000 1.00000
  Pr2 Pr 0.27417 1.00000 0.00000 1.00000
  Er1 Er 0.19578 0.39155 0.66167 1.00000
  Er2 Er 0.30960 0.61919 0.23516 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.69040 0.38081 0.76484 1.00000
  Er5 Er 0.80422 0.60845 0.33833 1.00000
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