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Pm6MgPd2

Alexandria ALEX

Alex-ID: agm005806848 · Space group: Immm (#71)

Basic Information

Formula
Pm6MgPd2
Alex-ID
agm005806848
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
524.30
ų
Cell a
8.8161
Å
Cell b
8.8161
Å
Cell c
8.8161
Å
α angle
104.51
°
β angle
110.85
°
γ angle
113.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6MgPd2
Pm
12.00 · 66.7%
Mg
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3768
eV/atom
Corrected total energy
-87.7512
eV
Raw total energy
-87.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.5221
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

PmMgPd Pm3Pd Pm

Computed at

2023-07-08 16:51:27.110862

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: agm005806848).

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 agm005806848
data_agm005806848
_cell_length_a     8.81609
_cell_length_b     8.81609
_cell_length_c     8.81609
_cell_angle_alpha  104.50618
_cell_angle_beta   110.84562
_cell_angle_gamma  113.18270
_cell_volume       524.30335
_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 0.52901 0.71154 0.81748 1.00000
  Pm2 Pm 0.47099 0.28846 0.18252 1.00000
  Pm3 Pm 0.10594 0.28846 0.81748 1.00000
  Pm4 Pm 0.89406 0.71154 0.18252 1.00000
  Pm5 Pm 0.80374 0.76233 0.56606 1.00000
  Pm6 Pm 0.19626 0.23767 0.43394 1.00000
  Pm7 Pm 0.19626 0.76233 0.95859 1.00000
  Pm8 Pm 0.80374 0.23767 0.04141 1.00000
  Pm9 Pm 0.69764 0.37495 0.67732 1.00000
  Pm10 Pm 0.30236 0.62505 0.32268 1.00000
  Pm11 Pm 0.30236 0.97968 0.67732 1.00000
  Pm12 Pm 0.69764 0.02032 0.32268 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.37119 0.87119 1.00000
  Pd2 Pd 0.50000 0.62881 0.12881 1.00000
  Pd3 Pd 0.65906 0.00000 0.65906 1.00000
  Pd4 Pd 0.34094 1.00000 0.34094 1.00000
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