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Ca(Sm3In4)2

Alexandria ALEX

Alex-ID: agm073000934 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Sm3In4)2
Alex-ID
agm073000934
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
456.77
ų
Cell a
8.1153
Å
Cell b
8.1153
Å
Cell c
8.1153
Å
α angle
70.06
°
β angle
70.06
°
γ angle
70.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Sm3In4)2
Ca
1.00 · 6.7%
Sm
6.00 · 40.0%
In
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.3179
eV/atom
Corrected total energy
-57.2686
eV
Raw total energy
-57.2686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Ca2SmIn3 SmIn Sm3In5

Computed at

2024-10-05 12:42:20.781721

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: agm073000934).

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 agm073000934
data_agm073000934
_cell_length_a     8.11526
_cell_length_b     8.11526
_cell_length_c     8.11526
_cell_angle_alpha  70.06121
_cell_angle_beta   70.06121
_cell_angle_gamma  70.06121
_cell_volume       456.77123
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83533 0.59361 0.34813 1.00000
  Sm2 Sm 0.59361 0.34813 0.83533 1.00000
  Sm3 Sm 0.34813 0.83533 0.59361 1.00000
  Sm4 Sm 0.16467 0.40639 0.65187 1.00000
  Sm5 Sm 0.40639 0.65187 0.16467 1.00000
  Sm6 Sm 0.65187 0.16467 0.40639 1.00000
  In1 In 0.71845 0.71845 0.71845 1.00000
  In2 In 0.28155 0.28155 0.28155 1.00000
  In3 In 0.15975 0.56862 0.96659 1.00000
  In4 In 0.56862 0.96659 0.15975 1.00000
  In5 In 0.96659 0.15975 0.56862 1.00000
  In6 In 0.84025 0.43138 0.03341 1.00000
  In7 In 0.43138 0.03341 0.84025 1.00000
  In8 In 0.03341 0.84025 0.43138 1.00000
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