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Pm(Y2Er5)2

Alexandria ALEX

Alex-ID: agm005998342 · Space group: I4/m (#87)

Basic Information

Formula
Pm(Y2Er5)2
Alex-ID
agm005998342
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
488.68
ų
Cell a
10.4240
Å
Cell b
8.6050
Å
Cell c
8.6050
Å
α angle
68.48
°
β angle
52.72
°
γ angle
52.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Y2Er5)2
Pm
1.00 · 6.7%
Y
4.00 · 26.7%
Er
10.00 · 66.7%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
0.3561
eV/atom
Corrected total energy
-70.8905
eV
Raw total energy
-70.8905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2245
Total magnetisation
-0.0057
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

PmY2 YEr5

Computed at

2023-08-08 23:38:25.129391

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: agm005998342).

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 agm005998342
data_agm005998342
_cell_length_a     10.42396
_cell_length_b     8.60495
_cell_length_c     8.60495
_cell_angle_alpha  68.47748
_cell_angle_beta   52.72110
_cell_angle_gamma  52.72111
_cell_volume       488.68004
_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 0.00000 1.00000
  Y1 Y 0.33449 0.73611 0.59491 1.00000
  Y2 Y 0.92940 0.40509 0.73611 1.00000
  Y3 Y 0.07060 0.59491 0.26389 1.00000
  Y4 Y 0.66551 0.26389 0.40509 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.54840 0.32520 0.89829 1.00000
  Er3 Er 0.12641 0.10171 0.32520 1.00000
  Er4 Er 0.55332 0.89829 0.67480 1.00000
  Er5 Er 0.77188 0.67480 0.10171 1.00000
  Er6 Er 0.45160 0.67480 0.10171 1.00000
  Er7 Er 0.75000 0.50000 0.50000 1.00000
  Er8 Er 0.22812 0.32520 0.89829 1.00000
  Er9 Er 0.44668 0.10171 0.32520 1.00000
  Er10 Er 0.87359 0.89829 0.67480 1.00000
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