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Pm4Dy2Er3

Alexandria ALEX

Alex-ID: agm003333771 · Space group: Cccm (#66)

Basic Information

Formula
Pm4Dy2Er3
Alex-ID
agm003333771
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
582.64
ų
Cell a
7.0361
Å
Cell b
9.7804
Å
Cell c
9.7804
Å
α angle
59.96
°
β angle
89.93
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy2Er3
Pm
8.00 · 44.4%
Dy
4.00 · 22.2%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-83.2402
eV
Raw total energy
-83.2402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.2470
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Pm3Dy2Er PmEr2

Computed at

2022-02-02 03:52:03.545255

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: agm003333771).

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 agm003333771
data_agm003333771
_cell_length_a     7.03613
_cell_length_b     9.78043
_cell_length_c     9.78043
_cell_angle_alpha  59.95921
_cell_angle_beta   89.93208
_cell_angle_gamma  89.93208
_cell_volume       582.64126
_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 0.50023 0.81916 0.14967 1.00000
  Pm2 Pm 0.99977 0.85033 0.18084 1.00000
  Pm3 Pm 0.49977 0.18084 0.85033 1.00000
  Pm4 Pm 0.00023 0.14967 0.81916 1.00000
  Pm5 Pm 0.00174 0.17864 0.47391 1.00000
  Pm6 Pm 0.49826 0.52609 0.82136 1.00000
  Pm7 Pm 0.99826 0.82136 0.52609 1.00000
  Pm8 Pm 0.50174 0.47391 0.17864 1.00000
  Dy1 Dy 0.50125 0.15187 0.52764 1.00000
  Dy2 Dy 0.99875 0.47236 0.84813 1.00000
  Dy3 Dy 0.49875 0.84813 0.47236 1.00000
  Dy4 Dy 0.00125 0.52764 0.15187 1.00000
  Er1 Er 0.75161 0.17066 0.16884 1.00000
  Er2 Er 0.74839 0.83116 0.82934 1.00000
  Er3 Er 0.24839 0.82934 0.83116 1.00000
  Er4 Er 0.25161 0.16884 0.17066 1.00000
  Er5 Er 0.25000 0.49946 0.50054 1.00000
  Er6 Er 0.75000 0.50054 0.49946 1.00000
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