Pm(Pr6Er)2

Alexandria ALEX

Alex-ID: agm005806830 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Pm(Pr6Er)2

Alex-ID

agm005806830

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

1,128.14

Å³

Cell a

6.6020

Cell b

6.6020

Cell c

25.8827

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(Pr6Er)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.3169

eV/atom

Formation energy

0.3156

eV/atom

Corrected total energy

-133.0994

Raw total energy

-133.0994

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

38.7956

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Pm2PrEr6 Pm2Pr Pr

Computed at

2023-07-23 09:41:58.672648

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: agm005806830).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005806830
data_agm005806830
_cell_length_a     6.60203
_cell_length_b     6.60203
_cell_length_c     25.88266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1128.14134
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.78401 1.00000
  Pr2 Pr 0.00000 0.00000 0.78401 1.00000
  Pr3 Pr 0.81863 0.68137 0.88507 1.00000
  Pr4 Pr 0.31863 0.81863 0.88507 1.00000
  Pr5 Pr 0.00000 0.00000 0.33699 1.00000
  Pr6 Pr 0.18137 0.68137 0.11493 1.00000
  Pr7 Pr 0.83124 0.33124 0.56248 1.00000
  Pr8 Pr 0.50000 0.50000 0.33699 1.00000
  Pr9 Pr 0.18137 0.31863 0.88507 1.00000
  Pr10 Pr 0.68137 0.81863 0.11493 1.00000
  Pr11 Pr 0.33124 0.16876 0.56248 1.00000
  Pr12 Pr 0.66876 0.16876 0.43752 1.00000
  Pr13 Pr 0.00000 0.00000 0.66301 1.00000
  Pr14 Pr 0.16876 0.33124 0.43752 1.00000
  Pr15 Pr 0.31863 0.18137 0.11493 1.00000
  Pr16 Pr 0.83124 0.66876 0.43752 1.00000
  Pr17 Pr 0.66876 0.83124 0.56248 1.00000
  Pr18 Pr 0.00000 0.00000 0.21599 1.00000
  Pr19 Pr 0.16876 0.66876 0.56248 1.00000
  Pr20 Pr 0.50000 0.50000 0.66301 1.00000
  Pr21 Pr 0.68137 0.18137 0.88507 1.00000
  Pr22 Pr 0.50000 0.50000 0.21599 1.00000
  Pr23 Pr 0.33124 0.83124 0.43752 1.00000
  Pr24 Pr 0.81863 0.31863 0.11493 1.00000
  Er1 Er 0.50000 0.00000 0.27342 1.00000
  Er2 Er 0.00000 0.50000 0.27342 1.00000
  Er3 Er 0.00000 0.50000 0.72658 1.00000
  Er4 Er 0.50000 0.00000 0.72658 1.00000

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