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PmPr2(YEr)2

Alexandria ALEX

Alex-ID: agm024018897 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmPr2(YEr)2
Alex-ID
agm024018897
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.17
ų
Cell a
6.2225
Å
Cell b
6.2225
Å
Cell c
8.0826
Å
α angle
82.55
°
β angle
97.45
°
γ angle
131.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2(YEr)2
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%
Y
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-36.2213
eV
Raw total energy
-36.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

PmPr3Y4 Pm2PrEr6 PrY2 Pr

Computed at

2025-06-01 16:49:31

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: agm024018897).

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 agm024018897
data_agm024018897
_cell_length_a     6.22253
_cell_length_b     6.22253
_cell_length_c     8.08258
_cell_angle_alpha  82.54904
_cell_angle_beta   97.45096
_cell_angle_gamma  131.45535
_cell_volume       232.16687
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.42825 0.57175 0.78142 1.00000
  Pr2 Pr 0.57175 0.42825 0.21858 1.00000
  Y1 Y 0.85666 0.14334 0.07023 1.00000
  Y2 Y 0.14334 0.85666 0.92977 1.00000
  Er1 Er 0.28542 0.71458 0.35680 1.00000
  Er2 Er 0.71458 0.28542 0.64320 1.00000
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