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Li2Sm2ScCd5

Alexandria ALEX

Alex-ID: agm005136604 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Sm2ScCd5
Alex-ID
agm005136604
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
450.27
ų
Cell a
3.9807
Å
Cell b
10.6354
Å
Cell c
10.6354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm2ScCd5
Li
4.00 · 20.0%
Sm
4.00 · 20.0%
Sc
2.00 · 10.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-53.8092
eV
Raw total energy
-53.8092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li5Cd4 SmCd SmCd2 ScCd

Computed at

2022-07-14 21:41:04.134837

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: agm005136604).

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 agm005136604
data_agm005136604
_cell_length_a     3.98070
_cell_length_b     10.63542
_cell_length_c     10.63542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.26505
_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
  Li1 Li 0.00000 0.11693 0.61693 1.00000
  Li2 Li 0.00000 0.88307 0.38307 1.00000
  Li3 Li 0.00000 0.61693 0.88307 1.00000
  Li4 Li 0.00000 0.38307 0.11693 1.00000
  Sm1 Sm 0.00000 0.68065 0.18065 1.00000
  Sm2 Sm 0.00000 0.31935 0.81935 1.00000
  Sm3 Sm 0.00000 0.18065 0.31935 1.00000
  Sm4 Sm 0.00000 0.81935 0.68065 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.20756 0.05758 1.00000
  Cd2 Cd 0.50000 0.79244 0.94242 1.00000
  Cd3 Cd 0.50000 0.05758 0.79244 1.00000
  Cd4 Cd 0.50000 0.70756 0.44242 1.00000
  Cd5 Cd 0.50000 0.94242 0.20756 1.00000
  Cd6 Cd 0.50000 0.29244 0.55758 1.00000
  Cd7 Cd 0.50000 0.55758 0.70756 1.00000
  Cd8 Cd 0.50000 0.44242 0.29244 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
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