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Pm4Dy3Er4

Alexandria ALEX

Alex-ID: agm005704876 · Space group: Immm (#71)

Basic Information

Formula
Pm4Dy3Er4
Alex-ID
agm005704876
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.06
ų
Cell a
3.5339
Å
Cell b
11.2768
Å
Cell c
10.8793
Å
α angle
121.22
°
β angle
99.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy3Er4
Pm
4.00 · 36.4%
Dy
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
0.1769
eV/atom
Corrected total energy
-49.1191
eV
Raw total energy
-49.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6621
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

PmDyEr4 Pm3Dy5 Pm3Dy2Er

Computed at

2023-07-02 04:27:06.002356

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: agm005704876).

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 agm005704876
data_agm005704876
_cell_length_a     3.53392
_cell_length_b     11.27677
_cell_length_c     10.87933
_cell_angle_alpha  121.21621
_cell_angle_beta   99.33220
_cell_angle_gamma  89.99992
_cell_volume       364.05722
_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 0.78774 0.28776 0.57552 1.00000
  Pm2 Pm 0.21226 0.71224 0.42448 1.00000
  Pm3 Pm 0.50000 0.78759 1.00000 1.00000
  Pm4 Pm 0.50000 0.21241 0.00000 1.00000
  Dy1 Dy 0.89121 0.89121 0.78241 1.00000
  Dy2 Dy 0.10879 0.10879 0.21759 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.67217 0.42267 0.34422 1.00000
  Er2 Er 0.32783 0.07845 0.65578 1.00000
  Er3 Er 0.32783 0.57733 0.65578 1.00000
  Er4 Er 0.67217 0.92155 0.34422 1.00000
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