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InCo3Sb5

Alexandria ALEX

Alex-ID: agm048489289 · Space group: P2/m (#10)

Basic Information

Formula
InCo3Sb5
Alex-ID
agm048489289
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
369.61
ų
Cell a
6.4396
Å
Cell b
3.3071
Å
Cell c
17.3582
Å
α angle
90.00
°
β angle
91.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCo3Sb5
In
2.00 · 11.1%
Co
6.00 · 33.3%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.0723
eV/atom
Corrected total energy
-90.8075
eV
Raw total energy
-90.8075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.8351
Total magnetisation
0.1178
μB

Additional Information

Prototype ID

AB3C5_543_spg10

Decomposition

CoSb CoSb3 In

Computed at

2024-12-08 06:55:13

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: agm048489289).

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 agm048489289
data_agm048489289
_cell_length_a     6.43964
_cell_length_b     3.30709
_cell_length_c     17.35818
_cell_angle_alpha  90.00000
_cell_angle_beta   91.00967
_cell_angle_gamma  90.00000
_cell_volume       369.61114
_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
  In1 In 0.65091 0.00000 0.73652 1.00000
  In2 In 0.34909 0.00000 0.26348 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.98334 0.00000 0.33676 1.00000
  Co3 Co 0.01666 0.00000 0.66324 1.00000
  Co4 Co 0.50997 0.50000 0.15868 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.49003 0.50000 0.84132 1.00000
  Sb1 Sb 0.85112 0.50000 0.23397 1.00000
  Sb2 Sb 0.85446 0.50000 0.89881 1.00000
  Sb3 Sb 0.85940 0.50000 0.56761 1.00000
  Sb4 Sb 0.64732 0.00000 0.06401 1.00000
  Sb5 Sb 0.63755 0.00000 0.40257 1.00000
  Sb6 Sb 0.36245 0.00000 0.59743 1.00000
  Sb7 Sb 0.35268 0.00000 0.93599 1.00000
  Sb8 Sb 0.14554 0.50000 0.10119 1.00000
  Sb9 Sb 0.14060 0.50000 0.43239 1.00000
  Sb10 Sb 0.14888 0.50000 0.76603 1.00000
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