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Pm3DyEr8

Alexandria ALEX

Alex-ID: agm005961996 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3DyEr8
Alex-ID
agm005961996
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
383.27
ų
Cell a
8.4225
Å
Cell b
8.4313
Å
Cell c
8.4225
Å
α angle
95.98
°
β angle
136.30
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3DyEr8
Pm
3.00 · 25.0%
Dy
1.00 · 8.3%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-55.1998
eV
Raw total energy
-55.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
22.1624
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

PmDyEr4 PmEr2

Computed at

2023-09-12 10:40:44

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: agm005961996).

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 agm005961996
data_agm005961996
_cell_length_a     8.42246
_cell_length_b     8.43131
_cell_length_c     8.42246
_cell_angle_alpha  95.98407
_cell_angle_beta   136.30479
_cell_angle_gamma  99.92927
_cell_volume       383.26879
_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 0.49890 0.75062 0.24954 1.00000
  Pm2 Pm 0.49892 0.24938 0.74828 1.00000
  Pm3 Pm 0.83467 0.50000 0.33467 1.00000
  Dy1 Dy 0.83423 1.00000 0.83423 1.00000
  Er1 Er 0.49855 0.16678 0.33211 1.00000
  Er2 Er 0.50009 0.66858 0.83205 1.00000
  Er3 Er 0.16533 0.83322 0.33176 1.00000
  Er4 Er 0.16347 0.33142 0.83151 1.00000
  Er5 Er 0.16882 0.41639 0.25041 1.00000
  Er6 Er 0.83412 0.08135 0.25024 1.00000
  Er7 Er 0.83401 0.58361 0.75243 1.00000
  Er8 Er 0.16890 0.91865 0.75277 1.00000
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