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CaSm5In6

Alexandria ALEX

Alex-ID: agm014252570 · Space group: Cmmm (#65)

Basic Information

Formula
CaSm5In6
Alex-ID
agm014252570
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
337.50
ų
Cell a
8.3789
Å
Cell b
8.3789
Å
Cell c
8.0243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm5In6
Ca
1.00 · 8.3%
Sm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4649
eV/atom
Corrected total energy
-47.8166
eV
Raw total energy
-47.8166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Ca2SmIn3 SmIn

Computed at

2024-11-06 22:56:09.546021

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: agm014252570).

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 agm014252570
data_agm014252570
_cell_length_a     8.37890
_cell_length_b     8.37890
_cell_length_c     8.02435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19499
_cell_volume       337.50370
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.16635 0.83365 0.50000 1.00000
  Sm2 Sm 0.83581 0.16419 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.16419 0.83581 0.00000 1.00000
  Sm5 Sm 0.83365 0.16635 0.50000 1.00000
  In1 In 0.33319 0.66681 0.24913 1.00000
  In2 In 0.33319 0.66681 0.75087 1.00000
  In3 In 0.00000 0.00000 0.74957 1.00000
  In4 In 0.00000 0.00000 0.25043 1.00000
  In5 In 0.66681 0.33319 0.24913 1.00000
  In6 In 0.66681 0.33319 0.75087 1.00000
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