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PmErPd3

Alexandria ALEX

Alex-ID: agm003728331 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
PmErPd3
Alex-ID
agm003728331
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
419.63
ų
Cell a
5.6313
Å
Cell b
8.0072
Å
Cell c
9.8579
Å
α angle
109.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErPd3
Pm
4.00 · 20.0%
Er
4.00 · 20.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.7960
eV/atom
Corrected total energy
-115.4884
eV
Raw total energy
-115.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8095
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_5020_spg14

Decomposition

Er3Pd5 Pm3Pd4

Computed at

2022-04-16 14:13:07.566975

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: agm003728331).

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 agm003728331
data_agm003728331
_cell_length_a     5.63129
_cell_length_b     8.00723
_cell_length_c     9.85788
_cell_angle_alpha  109.25613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.63340
_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 0.25513 0.60987 0.45891 1.00000
  Pm2 Pm 0.74487 0.39013 0.54109 1.00000
  Pm3 Pm 0.24487 0.10987 0.95891 1.00000
  Pm4 Pm 0.75513 0.89013 0.04109 1.00000
  Er1 Er 0.81523 0.55556 0.18919 1.00000
  Er2 Er 0.31523 0.94444 0.31081 1.00000
  Er3 Er 0.18477 0.44444 0.81081 1.00000
  Er4 Er 0.68477 0.05556 0.68919 1.00000
  Pd1 Pd 0.24967 0.26764 0.51784 1.00000
  Pd2 Pd 0.25033 0.76764 0.01784 1.00000
  Pd3 Pd 0.53105 0.24693 0.25087 1.00000
  Pd4 Pd 0.03105 0.25307 0.24913 1.00000
  Pd5 Pd 0.46895 0.75307 0.74913 1.00000
  Pd6 Pd 0.75033 0.73236 0.48216 1.00000
  Pd7 Pd 0.81859 0.99844 0.36398 1.00000
  Pd8 Pd 0.18141 0.00156 0.63602 1.00000
  Pd9 Pd 0.74967 0.23236 0.98216 1.00000
  Pd10 Pd 0.96895 0.74693 0.75087 1.00000
  Pd11 Pd 0.68141 0.49844 0.86398 1.00000
  Pd12 Pd 0.31859 0.50156 0.13602 1.00000
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