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Li2Sm3Cd4

Alexandria ALEX

Alex-ID: agm005602882 · Space group: C2/m (#12)

Basic Information

Formula
Li2Sm3Cd4
Alex-ID
agm005602882
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.10
ų
Cell a
5.0577
Å
Cell b
6.0264
Å
Cell c
9.4004
Å
α angle
118.92
°
β angle
90.00
°
γ angle
114.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm3Cd4
Li
2.00 · 22.2%
Sm
3.00 · 33.3%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2388
eV/atom
Corrected total energy
-23.8413
eV
Raw total energy
-23.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Li2Cd SmCd

Computed at

2023-06-27 08:22:24.053635

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: agm005602882).

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 agm005602882
data_agm005602882
_cell_length_a     5.05768
_cell_length_b     6.02641
_cell_length_c     9.40042
_cell_angle_alpha  118.91871
_cell_angle_beta   90.00000
_cell_angle_gamma  114.81096
_cell_volume       220.09528
_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 0.61392 0.22783 0.28158 1.00000
  Li2 Li 0.38608 0.77217 0.71842 1.00000
  Sm1 Sm 0.66494 0.32988 0.66752 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33506 0.67012 0.33248 1.00000
  Cd1 Cd 0.71854 0.43708 0.05949 1.00000
  Cd2 Cd 0.28146 0.56292 0.94051 1.00000
  Cd3 Cd 0.93801 0.87603 0.61085 1.00000
  Cd4 Cd 0.06199 0.12397 0.38915 1.00000
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