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Ca2Sb

Alexandria ALEX

Alex-ID: agm005482665 · Space group: Immm (#71)

Basic Information

Formula
Ca2Sb
Alex-ID
agm005482665
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.17
ų
Cell a
7.8819
Å
Cell b
7.8819
Å
Cell c
6.8019
Å
α angle
64.44
°
β angle
64.44
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sb
Ca
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.7430
eV/atom
Corrected total energy
-20.7108
eV
Raw total energy
-20.7108
eV

Electronic Structure

Indirect band gap
0.1871
eV
Direct band gap
0.2774
eV
DOS at Fermi level
1.5007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

Ca2Sb

Computed at

2023-03-22 16:23:05.195247

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: agm005482665).

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 agm005482665
data_agm005482665
_cell_length_a     7.88194
_cell_length_b     7.88194
_cell_length_c     6.80193
_cell_angle_alpha  64.44041
_cell_angle_beta   64.44039
_cell_angle_gamma  32.74841
_cell_volume       204.17300
_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 0.30101 0.30101 0.19856 1.00000
  Ca2 Ca 0.99980 0.99980 0.27109 1.00000
  Ca3 Ca 0.00020 0.00020 0.72891 1.00000
  Ca4 Ca 0.69899 0.69899 0.80144 1.00000
  Sb1 Sb 0.64220 0.64220 0.35778 1.00000
  Sb2 Sb 0.35780 0.35780 0.64222 1.00000
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