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Pm3Er5Pd

Alexandria ALEX

Alex-ID: agm072186706 · Space group: Cm (#8)

Basic Information

Formula
Pm3Er5Pd
Alex-ID
agm072186706
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.52
ų
Cell a
6.2768
Å
Cell b
6.2762
Å
Cell c
7.5386
Å
α angle
88.57
°
β angle
88.57
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er5Pd
Pm
3.00 · 33.3%
Er
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.1172
eV/atom
Corrected total energy
-43.3140
eV
Raw total energy
-43.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
11.8463
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C5_1352_spg35

Decomposition

PmEr2 Er2Pd Pm

Computed at

2024-09-24 17:46:18.875305

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: agm072186706).

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 agm072186706
data_agm072186706
_cell_length_a     6.27676
_cell_length_b     6.27618
_cell_length_c     7.53859
_cell_angle_alpha  88.56792
_cell_angle_beta   88.56770
_cell_angle_gamma  70.33294
_cell_volume       279.52093
_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 0.53084 0.97420 0.48241 1.00000
  Pm2 Pm 0.02488 0.46858 0.52001 1.00000
  Pm3 Pm 0.49886 0.94594 0.98453 1.00000
  Er1 Er 0.05185 0.49891 0.01385 1.00000
  Er2 Er 0.52439 0.48421 0.27094 1.00000
  Er3 Er 0.51408 0.47507 0.72896 1.00000
  Er4 Er 0.03071 0.95787 0.72813 1.00000
  Er5 Er 0.04030 0.96873 0.27183 1.00000
  Pd1 Pd 0.78408 0.22650 0.99933 1.00000
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