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Sm7Cd3

Alexandria ALEX

Alex-ID: agm003291349 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sm7Cd3
Alex-ID
agm003291349
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
626.36
ų
Cell a
6.8511
Å
Cell b
10.2746
Å
Cell c
10.2746
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Cd3
Sm
14.00 · 70.0%
Cd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-73.4024
eV
Raw total energy
-73.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.9152
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

Sm2Cd Sm

Computed at

2022-01-16 21:25:24.860923

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: agm003291349).

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 agm003291349
data_agm003291349
_cell_length_a     6.85113
_cell_length_b     10.27461
_cell_length_c     10.27461
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       626.35979
_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 0.04492 0.66667 0.33333 1.00000
  Sm2 Sm 0.54492 0.33333 0.66667 1.00000
  Sm3 Sm 0.92290 0.87579 0.75159 1.00000
  Sm4 Sm 0.92290 0.87579 0.12421 1.00000
  Sm5 Sm 0.92290 0.24841 0.12421 1.00000
  Sm6 Sm 0.42290 0.12421 0.24841 1.00000
  Sm7 Sm 0.42290 0.12421 0.87579 1.00000
  Sm8 Sm 0.42290 0.75159 0.87579 1.00000
  Sm9 Sm 0.16736 0.46908 0.93816 1.00000
  Sm10 Sm 0.16736 0.46908 0.53092 1.00000
  Sm11 Sm 0.16736 0.06184 0.53092 1.00000
  Sm12 Sm 0.66736 0.53092 0.06184 1.00000
  Sm13 Sm 0.66736 0.53092 0.46908 1.00000
  Sm14 Sm 0.66736 0.93816 0.46908 1.00000
  Cd1 Cd 0.86410 0.20502 0.41005 1.00000
  Cd2 Cd 0.86410 0.20502 0.79498 1.00000
  Cd3 Cd 0.86410 0.58995 0.79498 1.00000
  Cd4 Cd 0.36410 0.79498 0.58995 1.00000
  Cd5 Cd 0.36410 0.79498 0.20502 1.00000
  Cd6 Cd 0.36410 0.41005 0.20502 1.00000
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