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Pm6CdAg2

Alexandria ALEX

Alex-ID: agm005643460 · Space group: Fmmm (#69)

Basic Information

Formula
Pm6CdAg2
Alex-ID
agm005643460
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
266.06
ų
Cell a
6.9851
Å
Cell b
6.9851
Å
Cell c
10.1730
Å
α angle
53.84
°
β angle
53.84
°
γ angle
44.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CdAg2
Pm
6.00 · 66.7%
Cd
1.00 · 11.1%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-36.5978
eV
Raw total energy
-36.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.2536
Total magnetisation
1.3801
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Pm2Cd Pm PmAg

Computed at

2023-07-14 09:45:42.904824

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: agm005643460).

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 agm005643460
data_agm005643460
_cell_length_a     6.98511
_cell_length_b     6.98511
_cell_length_c     10.17299
_cell_angle_alpha  53.84242
_cell_angle_beta   53.84242
_cell_angle_gamma  44.02006
_cell_volume       266.06411
_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 0.02153 0.02153 0.16239 1.00000
  Pm2 Pm 0.68360 0.68360 0.83796 1.00000
  Pm3 Pm 0.31640 0.31640 0.16204 1.00000
  Pm4 Pm 0.65655 0.65655 0.49981 1.00000
  Pm5 Pm 0.34345 0.34345 0.50019 1.00000
  Pm6 Pm 0.97847 0.97847 0.83761 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.65964 0.65964 0.18059 1.00000
  Ag2 Ag 0.34036 0.34036 0.81941 1.00000
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