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Pm2Dy7Er4

Alexandria ALEX

Alex-ID: agm005642846 · Space group: P-31m (#162)

Basic Information

Formula
Pm2Dy7Er4
Alex-ID
agm005642846
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
421.22
ų
Cell a
6.0552
Å
Cell b
6.0553
Å
Cell c
13.2650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy7Er4
Pm
2.00 · 15.4%
Dy
7.00 · 53.8%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.1885
eV/atom
Corrected total energy
-57.5288
eV
Raw total energy
-57.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Dy7Er2 Pm2Dy5Er2 PmDyEr4

Computed at

2023-06-15 08:43:52.025945

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: agm005642846).

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 agm005642846
data_agm005642846
_cell_length_a     6.05524
_cell_length_b     6.05527
_cell_length_c     13.26504
_cell_angle_alpha  89.99736
_cell_angle_beta   90.00290
_cell_angle_gamma  119.99997
_cell_volume       421.21528
_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 0.00000 1.00000
  Pm2 Pm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 1.00000 0.64471 0.78199 1.00000
  Dy2 Dy 0.00000 0.35529 0.21801 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.64471 0.00000 0.78199 1.00000
  Dy5 Dy 0.35529 1.00000 0.21801 1.00000
  Dy6 Dy 0.64471 0.64471 0.21801 1.00000
  Dy7 Dy 0.35529 0.35529 0.78199 1.00000
  Er1 Er 0.00001 0.99999 0.60506 1.00000
  Er2 Er 0.99999 0.00001 0.39494 1.00000
  Er3 Er 0.66666 0.33333 0.50000 1.00000
  Er4 Er 0.33333 0.66667 0.50000 1.00000
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