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CaScSb2

Alexandria ALEX

Alex-ID: agm002812445 · Space group: I-42d (#122)

Basic Information

Formula
CaScSb2
Alex-ID
agm002812445
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
307.11
ų
Cell a
6.1350
Å
Cell b
6.1350
Å
Cell c
9.2410
Å
α angle
70.61
°
β angle
70.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScSb2
Sc
2.00 · 25.0%
Sb
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5372
eV/atom
Formation energy
-0.3931
eV/atom
Corrected total energy
-36.3012
eV
Raw total energy
-36.3012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ScSb CaSb

Computed at

2016-03-19 06:35:24

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: agm002812445).

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 agm002812445
data_agm002812445
_cell_length_a     6.13498
_cell_length_b     6.13498
_cell_length_c     9.24101
_cell_angle_alpha  70.61324
_cell_angle_beta   70.61324
_cell_angle_gamma  90.00000
_cell_volume       307.10695
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.67856 0.12500 0.25000 1.00000
  Sb2 Sb 0.07144 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.32144 0.75000 1.00000
  Sb4 Sb 0.87500 0.92856 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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