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Pr2Sm6Cd

Alexandria ALEX

Alex-ID: agm005679809 · Space group: Pbam (#55)

Basic Information

Formula
Pr2Sm6Cd
Alex-ID
agm005679809
Elements
3
Sites
18
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
603.83
ų
Cell a
6.6146
Å
Cell b
5.6631
Å
Cell c
17.0882
Å
α angle
109.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm6Cd
Pr
4.00 · 22.2%
Sm
12.00 · 66.7%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-77.6965
eV
Raw total energy
-77.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
25.9281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2005_spg55

Decomposition

PrSmCd Sm2Cd PrSm4

Computed at

2023-07-06 17:54:48.075056

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: agm005679809).

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 agm005679809
data_agm005679809
_cell_length_a     6.61460
_cell_length_b     5.66305
_cell_length_c     17.08820
_cell_angle_alpha  109.38066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       603.83196
_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
  Pr1 Pr 0.72952 0.19579 0.19610 1.00000
  Pr2 Pr 0.22952 0.30421 0.30390 1.00000
  Pr3 Pr 0.77048 0.69579 0.69610 1.00000
  Pr4 Pr 0.27048 0.80421 0.80390 1.00000
  Sm1 Sm 0.08829 0.19043 0.69080 1.00000
  Sm2 Sm 0.41582 0.90600 0.40541 1.00000
  Sm3 Sm 0.24804 0.05116 0.05155 1.00000
  Sm4 Sm 0.74804 0.44884 0.44845 1.00000
  Sm5 Sm 0.91582 0.59400 0.09459 1.00000
  Sm6 Sm 0.58829 0.30957 0.80920 1.00000
  Sm7 Sm 0.91171 0.80957 0.30920 1.00000
  Sm8 Sm 0.58418 0.09400 0.59459 1.00000
  Sm9 Sm 0.75196 0.94884 0.94845 1.00000
  Sm10 Sm 0.25196 0.55116 0.55155 1.00000
  Sm11 Sm 0.08418 0.40600 0.90541 1.00000
  Sm12 Sm 0.41171 0.69043 0.19080 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
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