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Pm6Y2Cd

Alexandria ALEX

Alex-ID: agm005679230 · Space group: P-1 (#2)

Basic Information

Formula
Pm6Y2Cd
Alex-ID
agm005679230
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
591.33
ų
Cell a
6.3949
Å
Cell b
11.4073
Å
Cell c
12.3808
Å
α angle
43.80
°
β angle
71.20
°
γ angle
75.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Y2Cd
Pm
12.00 · 66.7%
Y
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-85.3847
eV
Raw total energy
-85.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
25.0720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1978_spg2

Decomposition

Y2Cd Pm

Computed at

2023-07-13 07:15:57.238540

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: agm005679230).

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 agm005679230
data_agm005679230
_cell_length_a     6.39494
_cell_length_b     11.40728
_cell_length_c     12.38078
_cell_angle_alpha  43.80354
_cell_angle_beta   71.19677
_cell_angle_gamma  75.01457
_cell_volume       591.33099
_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 0.53335 0.56182 0.64237 1.00000
  Pm2 Pm 0.05433 0.38125 0.24407 1.00000
  Pm3 Pm 0.46666 0.43818 0.35763 1.00000
  Pm4 Pm 0.94568 0.61874 0.75593 1.00000
  Pm5 Pm 0.90651 0.89752 0.33935 1.00000
  Pm6 Pm 0.73058 0.74958 0.96263 1.00000
  Pm7 Pm 0.09349 0.10249 0.66065 1.00000
  Pm8 Pm 0.26941 0.25042 0.03738 1.00000
  Pm9 Pm 0.12477 0.79487 0.09125 1.00000
  Pm10 Pm 0.51700 0.83246 0.22947 1.00000
  Pm11 Pm 0.87521 0.20514 0.90876 1.00000
  Pm12 Pm 0.48299 0.16756 0.77054 1.00000
  Y1 Y 0.34579 0.68152 0.85552 1.00000
  Y2 Y 0.30157 0.97346 0.44330 1.00000
  Y3 Y 0.65421 0.31847 0.14448 1.00000
  Y4 Y 0.69844 0.02653 0.55669 1.00000
  Cd1 Cd 0.14667 0.51857 0.55530 1.00000
  Cd2 Cd 0.85332 0.48144 0.44469 1.00000
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