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Ca2Sc2Sb2O

Alexandria ALEX

Alex-ID: agm004540586 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Sc2Sb2O
Alex-ID
agm004540586
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.16
ų
Cell a
4.4099
Å
Cell b
4.4099
Å
Cell c
8.8547
Å
α angle
104.42
°
β angle
104.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sc2Sb2O
Ca
2.00 · 28.6%
Sc
2.00 · 28.6%
Sb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.6510
eV/atom
Corrected total energy
-41.4271
eV
Raw total energy
-40.7248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.8074
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sc5Sb3 Ca4Sb2O Sc2O3

Computed at

2022-06-22 23:45:33.314650

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: agm004540586).

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 agm004540586
data_agm004540586
_cell_length_a     4.40985
_cell_length_b     4.40985
_cell_length_c     8.85468
_cell_angle_alpha  104.41908
_cell_angle_beta   104.41908
_cell_angle_gamma  90.00000
_cell_volume       161.16441
_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 0.17018 0.17018 0.34035 1.00000
  Ca2 Ca 0.82982 0.82982 0.65965 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.36942 0.36942 0.73885 1.00000
  Sb2 Sb 0.63058 0.63058 0.26115 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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