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Pm8Pr6Er

Alexandria ALEX

Alex-ID: agm006006325 · Space group: P-3 (#147)

Basic Information

Formula
Pm8Pr6Er
Alex-ID
agm006006325
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
533.84
ų
Cell a
6.7062
Å
Cell b
9.5875
Å
Cell c
9.5875
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr6Er
Pm
8.00 · 53.3%
Pr
6.00 · 40.0%
Er
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
0.1595
eV/atom
Corrected total energy
-68.8787
eV
Raw total energy
-68.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

Pm2PrEr6 Pm2Pr Pr

Computed at

2023-08-31 11:52:49.401976

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: agm006006325).

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 agm006006325
data_agm006006325
_cell_length_a     6.70615
_cell_length_b     9.58745
_cell_length_c     9.58745
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       533.83927
_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 0.83406 0.03043 0.27865 1.00000
  Pm2 Pm 0.83406 0.72135 0.75177 1.00000
  Pm3 Pm 0.83406 0.24823 0.96957 1.00000
  Pm4 Pm 0.16594 0.96957 0.72135 1.00000
  Pm5 Pm 0.16594 0.27865 0.24823 1.00000
  Pm6 Pm 0.16594 0.75177 0.03043 1.00000
  Pm7 Pm 0.88606 0.33333 0.66667 1.00000
  Pm8 Pm 0.11394 0.66667 0.33333 1.00000
  Pr1 Pr 0.66300 0.65141 0.08461 1.00000
  Pr2 Pr 0.66300 0.91539 0.56680 1.00000
  Pr3 Pr 0.66300 0.43320 0.34859 1.00000
  Pr4 Pr 0.33700 0.34859 0.91539 1.00000
  Pr5 Pr 0.33700 0.08461 0.43320 1.00000
  Pr6 Pr 0.33700 0.56680 0.65141 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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