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HEAS Data Platform · Materials Science Database

Pm2Y3Er5

Alexandria ALEX

Alex-ID: agm005594938 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Y3Er5
Alex-ID
agm005594938
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
654.12
ų
Cell a
9.4201
Å
Cell b
9.4490
Å
Cell c
11.0889
Å
α angle
125.50
°
β angle
125.44
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3Er5
Pm
4.00 · 20.0%
Y
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
0.1983
eV/atom
Corrected total energy
-99.4427
eV
Raw total energy
-99.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
36.8080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pm2Er7 PmY2 YEr5

Computed at

2023-06-25 20:44:06.419259

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: agm005594938).

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 agm005594938
data_agm005594938
_cell_length_a     9.42011
_cell_length_b     9.44901
_cell_length_c     11.08888
_cell_angle_alpha  125.49913
_cell_angle_beta   125.44091
_cell_angle_gamma  68.65064
_cell_volume       654.11912
_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 0.77331 0.01793 0.74293 1.00000
  Pm2 Pm 0.22669 0.98207 0.25707 1.00000
  Pm3 Pm 0.46962 0.72500 0.74293 1.00000
  Pm4 Pm 0.53038 0.27500 0.25707 1.00000
  Y1 Y 0.23059 0.98059 0.96118 1.00000
  Y2 Y 0.76941 0.01941 0.03882 1.00000
  Y3 Y 0.72892 0.47249 0.25019 1.00000
  Y4 Y 0.27108 0.52751 0.74981 1.00000
  Y5 Y 0.02128 0.77771 0.25020 1.00000
  Y6 Y 0.97872 0.22229 0.74980 1.00000
  Er1 Er 0.27468 0.52468 0.04935 1.00000
  Er2 Er 0.72532 0.47532 0.95065 1.00000
  Er3 Er 0.02333 0.77333 0.54666 1.00000
  Er4 Er 0.52404 0.27404 0.54808 1.00000
  Er5 Er 0.97667 0.22667 0.45334 1.00000
  Er6 Er 0.47596 0.72596 0.45192 1.00000
  Er7 Er 0.86755 0.61298 0.74564 1.00000
  Er8 Er 0.13245 0.38702 0.25436 1.00000
  Er9 Er 0.37809 0.13266 0.74564 1.00000
  Er10 Er 0.62191 0.86734 0.25436 1.00000
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