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Sm13Cd2

Alexandria ALEX

Alex-ID: agm003285752 · Space group: P-1 (#2)

Basic Information

Formula
Sm13Cd2
Alex-ID
agm003285752
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
485.49
ų
Cell a
6.8116
Å
Cell b
8.7335
Å
Cell c
9.1031
Å
α angle
114.12
°
β angle
79.87
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm13Cd2
Sm
13.00 · 86.7%
Cd
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-63.8052
eV
Raw total energy
-63.8052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5199
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Sm2Cd Sm

Computed at

2022-01-14 09:39:09.579851

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: agm003285752).

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 agm003285752
data_agm003285752
_cell_length_a     6.81159
_cell_length_b     8.73353
_cell_length_c     9.10313
_cell_angle_alpha  114.12213
_cell_angle_beta   79.87334
_cell_angle_gamma  97.53332
_cell_volume       485.49058
_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
  Sm1 Sm 0.69539 0.65662 0.02589 1.00000
  Sm2 Sm 0.30461 0.34338 0.97411 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.25202 0.06105 0.57957 1.00000
  Sm5 Sm 0.74798 0.93895 0.42043 1.00000
  Sm6 Sm 0.12652 0.52462 0.73898 1.00000
  Sm7 Sm 0.87348 0.47538 0.26102 1.00000
  Sm8 Sm 0.36307 0.58641 0.39330 1.00000
  Sm9 Sm 0.63693 0.41359 0.60670 1.00000
  Sm10 Sm 0.49878 0.86144 0.79643 1.00000
  Sm11 Sm 0.50122 0.13856 0.20357 1.00000
  Sm12 Sm 0.80176 0.23357 0.84545 1.00000
  Sm13 Sm 0.19824 0.76643 0.15455 1.00000
  Cd1 Cd 0.94150 0.76768 0.61856 1.00000
  Cd2 Cd 0.05850 0.23232 0.38144 1.00000
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