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Pm2Y5Er3

Alexandria ALEX

Alex-ID: agm005594927 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Y5Er3
Alex-ID
agm005594927
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
660.90
ų
Cell a
9.3427
Å
Cell b
9.3606
Å
Cell c
11.1295
Å
α angle
124.50
°
β angle
124.46
°
γ angle
69.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5Er3
Pm
4.00 · 20.0%
Y
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-107.2707
eV
Raw total energy
-107.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
36.4208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

PmY2 YEr5 Y5Er

Computed at

2023-06-26 00:33:44.628311

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: agm005594927).

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 agm005594927
data_agm005594927
_cell_length_a     9.34271
_cell_length_b     9.36055
_cell_length_c     11.12954
_cell_angle_alpha  124.49540
_cell_angle_beta   124.45902
_cell_angle_gamma  69.67167
_cell_volume       660.89833
_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 0.77833 0.01846 0.75290 1.00000
  Pm2 Pm 0.22167 0.98154 0.24710 1.00000
  Pm3 Pm 0.47457 0.73443 0.75290 1.00000
  Pm4 Pm 0.52543 0.26557 0.24710 1.00000
  Y1 Y 0.27810 0.52810 0.05620 1.00000
  Y2 Y 0.72190 0.47190 0.94380 1.00000
  Y3 Y 0.01942 0.76942 0.53884 1.00000
  Y4 Y 0.52343 0.27343 0.54686 1.00000
  Y5 Y 0.98058 0.23058 0.46116 1.00000
  Y6 Y 0.47657 0.72657 0.45314 1.00000
  Y7 Y 0.87677 0.62243 0.76768 1.00000
  Y8 Y 0.12323 0.37757 0.23232 1.00000
  Y9 Y 0.39091 0.14525 0.76768 1.00000
  Y10 Y 0.60909 0.85475 0.23232 1.00000
  Er1 Er 0.22342 0.97342 0.94683 1.00000
  Er2 Er 0.77658 0.02658 0.05317 1.00000
  Er3 Er 0.72567 0.46519 0.24079 1.00000
  Er4 Er 0.27433 0.53481 0.75921 1.00000
  Er5 Er 0.01512 0.77560 0.24079 1.00000
  Er6 Er 0.98488 0.22440 0.75921 1.00000
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