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Pm6Sm8Cd

Alexandria ALEX

Alex-ID: agm006015779 · Space group: P-3 (#147)

Basic Information

Formula
Pm6Sm8Cd
Alex-ID
agm006015779
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
507.64
ų
Cell a
6.4638
Å
Cell b
9.5229
Å
Cell c
9.5229
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sm8Cd
Pm
6.00 · 40.0%
Sm
8.00 · 53.3%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-65.9548
eV
Raw total energy
-65.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0371
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

PmSm2 Pm2Cd

Computed at

2023-08-31 02:20:21.737581

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: agm006015779).

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 agm006015779
data_agm006015779
_cell_length_a     6.46380
_cell_length_b     9.52292
_cell_length_c     9.52292
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       507.64338
_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 0.67907 0.64119 0.09266 1.00000
  Pm2 Pm 0.67907 0.90734 0.54853 1.00000
  Pm3 Pm 0.67907 0.45147 0.35881 1.00000
  Pm4 Pm 0.32093 0.35881 0.90734 1.00000
  Pm5 Pm 0.32093 0.09266 0.45147 1.00000
  Pm6 Pm 0.32093 0.54853 0.64119 1.00000
  Sm1 Sm 0.81297 0.04045 0.26521 1.00000
  Sm2 Sm 0.81297 0.73479 0.77523 1.00000
  Sm3 Sm 0.81297 0.22477 0.95955 1.00000
  Sm4 Sm 0.18703 0.95955 0.73479 1.00000
  Sm5 Sm 0.18703 0.26521 0.22477 1.00000
  Sm6 Sm 0.18703 0.77523 0.04045 1.00000
  Sm7 Sm 0.84031 0.33333 0.66667 1.00000
  Sm8 Sm 0.15969 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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