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Pm2ErSi2Pd7

Alexandria ALEX

Alex-ID: agm030367282 · Space group: C2/m (#12)

Basic Information

Formula
Pm2ErSi2Pd7
Alex-ID
agm030367282
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.88
ų
Cell a
4.0896
Å
Cell b
4.0896
Å
Cell c
13.7113
Å
α angle
84.09
°
β angle
95.91
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErSi2Pd7
Pm
2.00 · 16.7%
Er
1.00 · 8.3%
Si
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.8964
eV/atom
Corrected total energy
-72.0173
eV
Raw total energy
-72.0173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_383_spg12

Decomposition

Pm3Si2Pd7 Pm3Pd5 Er8SiPd24 PmSiPd2

Computed at

2025-04-01 19:41:00

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: agm030367282).

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 agm030367282
data_agm030367282
_cell_length_a     4.08956
_cell_length_b     4.08956
_cell_length_c     13.71134
_cell_angle_alpha  84.09043
_cell_angle_beta   95.90957
_cell_angle_gamma  90.59751
_cell_volume       226.88410
_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 0.88650 0.11350 0.64914 1.00000
  Pm2 Pm 0.11350 0.88650 0.35086 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.58657 0.41343 0.25081 1.00000
  Si2 Si 0.41343 0.58657 0.74919 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.35966 0.64034 0.57093 1.00000
  Pd3 Pd 0.64034 0.35966 0.42907 1.00000
  Pd4 Pd 0.44635 0.05431 0.84352 1.00000
  Pd5 Pd 0.94569 0.55365 0.84352 1.00000
  Pd6 Pd 0.05431 0.44635 0.15648 1.00000
  Pd7 Pd 0.55365 0.94569 0.15648 1.00000
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