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Pm2Dy5Er3

Alexandria ALEX

Alex-ID: agm005603522 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Dy5Er3
Alex-ID
agm005603522
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
653.86
ų
Cell a
9.3767
Å
Cell b
9.4360
Å
Cell c
11.0981
Å
α angle
125.33
°
β angle
125.21
°
γ angle
68.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Er3
Pm
4.00 · 20.0%
Dy
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
0.1985
eV/atom
Corrected total energy
-88.4473
eV
Raw total energy
-88.4473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
36.5212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Dy7Er2 Pm2Dy5Er2 PmDyEr4

Computed at

2023-06-25 06:53:06.492065

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: agm005603522).

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 agm005603522
data_agm005603522
_cell_length_a     9.37673
_cell_length_b     9.43596
_cell_length_c     11.09808
_cell_angle_alpha  125.33272
_cell_angle_beta   125.21338
_cell_angle_gamma  68.73605
_cell_volume       653.85807
_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 0.77933 0.01440 0.74749 1.00000
  Pm2 Pm 0.22067 0.98560 0.25251 1.00000
  Pm3 Pm 0.46816 0.73309 0.74749 1.00000
  Pm4 Pm 0.53184 0.26691 0.25251 1.00000
  Dy1 Dy 0.27919 0.52919 0.05838 1.00000
  Dy2 Dy 0.72081 0.47081 0.94162 1.00000
  Dy3 Dy 0.01832 0.76832 0.53665 1.00000
  Dy4 Dy 0.52344 0.27344 0.54688 1.00000
  Dy5 Dy 0.98168 0.23168 0.46335 1.00000
  Dy6 Dy 0.47656 0.72656 0.45312 1.00000
  Dy7 Dy 0.86890 0.61309 0.76560 1.00000
  Dy8 Dy 0.13110 0.38691 0.23440 1.00000
  Dy9 Dy 0.39669 0.15251 0.76559 1.00000
  Dy10 Dy 0.60331 0.84749 0.23441 1.00000
  Er1 Er 0.22647 0.97647 0.95294 1.00000
  Er2 Er 0.77353 0.02353 0.04706 1.00000
  Er3 Er 0.73012 0.46189 0.24032 1.00000
  Er4 Er 0.26988 0.53811 0.75968 1.00000
  Er5 Er 0.01020 0.77843 0.24032 1.00000
  Er6 Er 0.98980 0.22157 0.75968 1.00000
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