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Pm2Y12Er5

Alexandria ALEX

Alex-ID: agm005656736 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Y12Er5
Alex-ID
agm005656736
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
616.87
ų
Cell a
6.7324
Å
Cell b
11.6489
Å
Cell c
11.3623
Å
α angle
134.82
°
β angle
87.55
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y12Er5
Pm
2.00 · 10.5%
Y
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
0.0855
eV/atom
Corrected total energy
-108.2471
eV
Raw total energy
-108.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4353
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_413_spg2

Decomposition

PmY2 YEr5 Y5Er

Computed at

2023-06-26 14:47:05.767323

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: agm005656736).

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 agm005656736
data_agm005656736
_cell_length_a     6.73244
_cell_length_b     11.64888
_cell_length_c     11.36226
_cell_angle_alpha  134.81763
_cell_angle_beta   87.55213
_cell_angle_gamma  100.47973
_cell_volume       616.86737
_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 0.88150 0.73461 0.74862 1.00000
  Pm2 Pm 0.11850 0.26539 0.25138 1.00000
  Y1 Y 0.11763 0.85261 0.09043 1.00000
  Y2 Y 0.16430 0.44377 0.85799 1.00000
  Y3 Y 0.66219 0.57060 0.88334 1.00000
  Y4 Y 0.10983 0.69312 0.46745 1.00000
  Y5 Y 0.61601 0.78073 0.53556 1.00000
  Y6 Y 0.34744 0.02607 0.89135 1.00000
  Y7 Y 0.65256 0.97393 0.10865 1.00000
  Y8 Y 0.89017 0.30688 0.53255 1.00000
  Y9 Y 0.38399 0.21927 0.46444 1.00000
  Y10 Y 0.83570 0.55623 0.14201 1.00000
  Y11 Y 0.33781 0.42940 0.11666 1.00000
  Y12 Y 0.88237 0.14739 0.90957 1.00000
  Er1 Er 0.34395 0.61541 0.68436 1.00000
  Er2 Er 0.45856 0.81896 0.28222 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.54144 0.18104 0.71778 1.00000
  Er5 Er 0.65605 0.38459 0.31564 1.00000
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