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Pm3Dy7Er2

Alexandria ALEX

Alex-ID: agm020304152 · Space group: P-31m (#162)

Basic Information

Formula
Pm3Dy7Er2
Alex-ID
agm020304152
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
382.52
ų
Cell a
6.1959
Å
Cell b
6.1959
Å
Cell c
11.5057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy7Er2
Pm
3.00 · 25.0%
Dy
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-55.5840
eV
Raw total energy
-55.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
14.5354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_481_spg162

Decomposition

Pm2Dy7 Pm2Dy5Er2 Pm3Dy5

Computed at

2025-01-06 20:11:20

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: agm020304152).

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 agm020304152
data_agm020304152
_cell_length_a     6.19592
_cell_length_b     6.19592
_cell_length_c     11.50572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       382.52168
_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 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33364 0.00000 0.24695 1.00000
  Dy3 Dy 0.33364 0.33364 0.75305 1.00000
  Dy4 Dy 0.66636 0.00000 0.75305 1.00000
  Dy5 Dy 0.00000 0.33364 0.24695 1.00000
  Dy6 Dy 0.66636 0.66636 0.24695 1.00000
  Dy7 Dy 0.00000 0.66636 0.75305 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
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