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Ca10(InSb)3

Alexandria ALEX

Alex-ID: agm008405809 · Space group: P-62m (#189)

Basic Information

Formula
Ca10(InSb)3
Alex-ID
agm008405809
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
516.48
ų
Cell a
9.2622
Å
Cell b
9.2622
Å
Cell c
6.9518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca10(InSb)3
Ca
10.00 · 62.5%
In
3.00 · 18.8%
Sb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-50.5048
eV
Raw total energy
-50.5048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.5796
Total magnetisation
1.3754
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ca8In3 Ca5Sb3 CaIn

Computed at

2024-05-03 14:18:28.307564

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: agm008405809).

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 agm008405809
data_agm008405809
_cell_length_a     9.26215
_cell_length_b     9.26215
_cell_length_c     6.95180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       516.47830
_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 0.66667 0.33333 0.25049 1.00000
  Ca2 Ca 0.33333 0.66667 0.25049 1.00000
  Ca3 Ca 0.33333 0.66667 0.74951 1.00000
  Ca4 Ca 0.66667 0.33333 0.74951 1.00000
  Ca5 Ca 0.25775 0.25775 0.50000 1.00000
  Ca6 Ca 0.00000 0.74225 0.50000 1.00000
  Ca7 Ca 0.74225 0.00000 0.50000 1.00000
  Ca8 Ca 0.74454 0.74454 0.00000 1.00000
  Ca9 Ca 0.00000 0.25546 0.00000 1.00000
  Ca10 Ca 0.25546 0.00000 0.00000 1.00000
  In1 In 0.61161 0.61161 0.50000 1.00000
  In2 In 0.00000 0.38839 0.50000 1.00000
  In3 In 0.38839 0.00000 0.50000 1.00000
  Sb1 Sb 0.39451 0.39451 0.00000 1.00000
  Sb2 Sb 0.00000 0.60549 0.00000 1.00000
  Sb3 Sb 0.60549 0.00000 0.00000 1.00000
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