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Pm3PrEr3

Alexandria ALEX

Alex-ID: agm005879552 · Space group: R-3 (#148)

Basic Information

Formula
Pm3PrEr3
Alex-ID
agm005879552
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
482.70
ų
Cell a
8.9110
Å
Cell b
8.9110
Å
Cell c
8.9110
Å
α angle
58.46
°
β angle
58.46
°
γ angle
58.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrEr3
Pm
6.00 · 42.9%
Pr
2.00 · 14.3%
Er
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.1974
eV/atom
Corrected total energy
-62.6853
eV
Raw total energy
-62.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.0351
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_693_spg2

Decomposition

Pm2PrEr6 Pm2Pr PmEr2

Computed at

2023-08-06 14:17:20.445912

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: agm005879552).

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 agm005879552
data_agm005879552
_cell_length_a     8.91098
_cell_length_b     8.91098
_cell_length_c     8.91098
_cell_angle_alpha  58.45921
_cell_angle_beta   58.45921
_cell_angle_gamma  58.45921
_cell_volume       482.69561
_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 0.72113 0.56741 0.06963 1.00000
  Pm2 Pm 0.06963 0.72113 0.56741 1.00000
  Pm3 Pm 0.56741 0.06963 0.72113 1.00000
  Pm4 Pm 0.43259 0.93037 0.27887 1.00000
  Pm5 Pm 0.93037 0.27887 0.43259 1.00000
  Pm6 Pm 0.27887 0.43259 0.93037 1.00000
  Pr1 Pr 0.34573 0.34573 0.34573 1.00000
  Pr2 Pr 0.65427 0.65427 0.65427 1.00000
  Er1 Er 0.71605 0.17181 0.93677 1.00000
  Er2 Er 0.17181 0.93677 0.71605 1.00000
  Er3 Er 0.93677 0.71605 0.17181 1.00000
  Er4 Er 0.06323 0.28395 0.82819 1.00000
  Er5 Er 0.82819 0.06323 0.28395 1.00000
  Er6 Er 0.28395 0.82819 0.06323 1.00000
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