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HEAS Data Platform · Materials Science Database

Pm2Y5Er12

Alexandria ALEX

Alex-ID: agm005656701 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Y5Er12
Alex-ID
agm005656701
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
603.81
ų
Cell a
6.2617
Å
Cell b
9.0441
Å
Cell c
13.7311
Å
α angle
128.44
°
β angle
94.56
°
γ angle
91.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5Er12
Pm
2.00 · 10.5%
Y
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-95.3049
eV
Raw total energy
-95.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
31.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_343_spg2

Decomposition

Pm2Er7 PmY2 YEr5

Computed at

2023-06-26 19:39:49.929794

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: agm005656701).

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 agm005656701
data_agm005656701
_cell_length_a     6.26167
_cell_length_b     9.04406
_cell_length_c     13.73111
_cell_angle_alpha  128.44280
_cell_angle_beta   94.56243
_cell_angle_gamma  91.82713
_cell_volume       603.80915
_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 0.54700 0.83644 0.84353 1.00000
  Pm2 Pm 0.45300 0.16356 0.15647 1.00000
  Y1 Y 0.27503 0.49368 0.55523 1.00000
  Y2 Y 0.12493 0.66746 0.15623 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.87507 0.33254 0.84377 1.00000
  Y5 Y 0.72497 0.50632 0.44477 1.00000
  Er1 Er 0.98328 0.10880 0.27134 1.00000
  Er2 Er 0.07570 0.78317 0.95007 1.00000
  Er3 Er 0.59885 0.72861 0.05672 1.00000
  Er4 Er 0.17755 0.54566 0.34376 1.00000
  Er5 Er 0.64482 0.61237 0.25190 1.00000
  Er6 Er 0.50164 0.93494 0.61032 1.00000
  Er7 Er 0.49836 0.06506 0.38968 1.00000
  Er8 Er 0.82245 0.45434 0.65624 1.00000
  Er9 Er 0.35518 0.38763 0.74810 1.00000
  Er10 Er 0.92430 0.21683 0.04993 1.00000
  Er11 Er 0.40115 0.27139 0.94328 1.00000
  Er12 Er 0.01672 0.89120 0.72866 1.00000
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