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Pm2Dy2Er

Alexandria ALEX

Alex-ID: agm014356779 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm2Dy2Er
Alex-ID
agm014356779
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
161.34
ų
Cell a
3.5934
Å
Cell b
3.5934
Å
Cell c
14.4279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Er
Pm
2.00 · 40.0%
Dy
2.00 · 40.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-23.2674
eV
Raw total energy
-23.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4308_spg69

Decomposition

PmDyEr4 Pm3Dy5 Pm3Dy2Er

Computed at

2025-02-21 22:37:19

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: agm014356779).

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 agm014356779
data_agm014356779
_cell_length_a     3.59344
_cell_length_b     3.59344
_cell_length_c     14.42792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.34487
_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 0.70051 1.00000
  Pm2 Pm 0.33333 0.66667 0.29949 1.00000
  Dy1 Dy 0.33333 0.66667 0.90169 1.00000
  Dy2 Dy 0.66667 0.33333 0.09831 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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