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Pm3Dy5Er

Alexandria ALEX

Alex-ID: agm005962316 · Space group: C2/c (#15)

Basic Information

Formula
Pm3Dy5Er
Alex-ID
agm005962316
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
611.95
ų
Cell a
6.3095
Å
Cell b
12.6261
Å
Cell c
11.5352
Å
α angle
134.66
°
β angle
90.00
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy5Er
Pm
6.00 · 33.3%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2929
eV/atom
Formation energy
0.2869
eV/atom
Corrected total energy
-78.5030
eV
Raw total energy
-78.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Pm2Dy5Er2 PmDyEr4 Pm3Dy5

Computed at

2023-08-01 07:16:08.835928

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: agm005962316).

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 agm005962316
data_agm005962316
_cell_length_a     6.30949
_cell_length_b     12.62610
_cell_length_c     11.53519
_cell_angle_alpha  134.66247
_cell_angle_beta   90.00000
_cell_angle_gamma  104.46916
_cell_volume       611.95009
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.47750 0.30435 0.28259 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.52250 0.69565 0.71741 1.00000
  Pm5 Pm 0.82685 0.30435 0.78259 1.00000
  Pm6 Pm 0.17315 0.69565 0.21741 1.00000
  Dy1 Dy 0.40433 0.00000 0.75000 1.00000
  Dy2 Dy 0.65622 0.66138 0.05316 1.00000
  Dy3 Dy 0.89916 0.35186 0.12649 1.00000
  Dy4 Dy 0.34378 0.33862 0.94684 1.00000
  Dy5 Dy 0.54730 0.64814 0.37351 1.00000
  Dy6 Dy 0.59567 0.00000 0.25000 1.00000
  Dy7 Dy 0.00517 0.66138 0.55316 1.00000
  Dy8 Dy 0.99483 0.33862 0.44684 1.00000
  Dy9 Dy 0.45270 0.35186 0.62649 1.00000
  Dy10 Dy 0.10084 0.64814 0.87351 1.00000
  Er1 Er 0.88701 0.00000 0.75000 1.00000
  Er2 Er 0.11299 0.00000 0.25000 1.00000
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