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Pm8DyEr5

Alexandria ALEX

Alex-ID: agm006113958 · Space group: I-4 (#82)

Basic Information

Formula
Pm8DyEr5
Alex-ID
agm006113958
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
475.52
ų
Cell a
8.5236
Å
Cell b
8.5236
Å
Cell c
8.5236
Å
α angle
111.15
°
β angle
106.16
°
γ angle
111.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8DyEr5
Pm
8.00 · 57.1%
Dy
1.00 · 7.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
0.2534
eV/atom
Corrected total energy
-61.8757
eV
Raw total energy
-61.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
20.7105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm3Dy2Er Pm PmEr2

Computed at

2023-08-11 05:55:21.123363

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: agm006113958).

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 agm006113958
data_agm006113958
_cell_length_a     8.52358
_cell_length_b     8.52359
_cell_length_c     8.52358
_cell_angle_alpha  111.15052
_cell_angle_beta   106.16237
_cell_angle_gamma  111.15056
_cell_volume       475.51671
_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 0.16382 0.73361 0.07604 1.00000
  Pm2 Pm 0.92396 0.08778 0.65757 1.00000
  Pm3 Pm 0.73077 0.25804 0.33518 1.00000
  Pm4 Pm 0.66482 0.39559 0.92286 1.00000
  Pm5 Pm 0.52728 0.60441 0.26923 1.00000
  Pm6 Pm 0.56979 0.91222 0.83618 1.00000
  Pm7 Pm 0.34243 0.26639 0.43021 1.00000
  Pm8 Pm 0.07714 0.74196 0.47272 1.00000
  Dy1 Dy 0.25000 0.50000 0.75000 1.00000
  Er1 Er 0.03554 0.31364 0.13102 1.00000
  Er2 Er 0.86898 0.90451 0.18262 1.00000
  Er3 Er 0.81738 0.68636 0.72190 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.27810 0.09549 0.96446 1.00000
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