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Pm2Sm6Cd

Alexandria ALEX

Alex-ID: agm005679875 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Sm6Cd
Alex-ID
agm005679875
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
585.01
ų
Cell a
6.3052
Å
Cell b
11.9746
Å
Cell c
11.1625
Å
α angle
46.65
°
β angle
106.39
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm6Cd
Pm
4.00 · 22.2%
Sm
12.00 · 66.7%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.0216
eV/atom
Corrected total energy
-77.9199
eV
Raw total energy
-77.9199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
26.9040
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_1745_spg2

Decomposition

PmSmCd PmSm2 Sm

Computed at

2023-07-12 08:44:46.003577

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: agm005679875).

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 agm005679875
data_agm005679875
_cell_length_a     6.30521
_cell_length_b     11.97463
_cell_length_c     11.16252
_cell_angle_alpha  46.64598
_cell_angle_beta   106.39141
_cell_angle_gamma  105.24752
_cell_volume       585.00912
_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 0.56152 0.80335 0.64301 1.00000
  Pm2 Pm 0.88487 0.30339 0.14286 1.00000
  Pm3 Pm 0.43848 0.19666 0.35699 1.00000
  Pm4 Pm 0.11513 0.69660 0.85714 1.00000
  Sm1 Sm 0.75762 0.52430 0.69052 1.00000
  Sm2 Sm 0.77258 0.36570 0.52909 1.00000
  Sm3 Sm 0.24238 0.47570 0.30948 1.00000
  Sm4 Sm 0.22742 0.63430 0.47091 1.00000
  Sm5 Sm 0.99501 0.91075 0.40984 1.00000
  Sm6 Sm 0.67435 0.58924 0.09041 1.00000
  Sm7 Sm 0.00499 0.08925 0.59016 1.00000
  Sm8 Sm 0.32565 0.41076 0.90959 1.00000
  Sm9 Sm 0.12232 0.86599 0.02874 1.00000
  Sm10 Sm 0.45702 0.02448 0.19038 1.00000
  Sm11 Sm 0.87768 0.13401 0.97126 1.00000
  Sm12 Sm 0.54298 0.97552 0.80962 1.00000
  Cd1 Cd 0.32879 0.25000 0.74984 1.00000
  Cd2 Cd 0.67121 0.75000 0.25016 1.00000
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