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Pm5Dy2Er5

Alexandria ALEX

Alex-ID: agm005650186 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Dy2Er5
Alex-ID
agm005650186
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.35
ų
Cell a
5.0398
Å
Cell b
7.9805
Å
Cell c
10.7314
Å
α angle
72.75
°
β angle
76.42
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy2Er5
Pm
5.00 · 41.7%
Dy
2.00 · 16.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-55.5442
eV
Raw total energy
-55.5442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.4576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm3Dy2Er PmEr2

Computed at

2023-06-19 05:48:12.990860

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: agm005650186).

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 agm005650186
data_agm005650186
_cell_length_a     5.03977
_cell_length_b     7.98052
_cell_length_c     10.73141
_cell_angle_alpha  72.75450
_cell_angle_beta   76.41934
_cell_angle_gamma  71.59365
_cell_volume       386.34696
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33427 0.33213 0.99933 1.00000
  Pm3 Pm 0.41572 0.91779 0.25077 1.00000
  Pm4 Pm 0.58428 0.08221 0.74923 1.00000
  Pm5 Pm 0.66573 0.66787 0.00067 1.00000
  Dy1 Dy 0.91669 0.41799 0.74862 1.00000
  Dy2 Dy 0.08331 0.58201 0.25138 1.00000
  Er1 Er 0.83196 0.83486 0.50122 1.00000
  Er2 Er 0.25105 0.75005 0.74785 1.00000
  Er3 Er 0.74895 0.24995 0.25215 1.00000
  Er4 Er 0.16804 0.16514 0.49878 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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