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CaTc3Sb5

Alexandria ALEX

Alex-ID: agm072425985 · Space group: P6/mmm (#191)

Basic Information

Formula
CaTc3Sb5
Alex-ID
agm072425985
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
229.51
ų
Cell a
5.6433
Å
Cell b
5.6433
Å
Cell c
8.3216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTc3Sb5
Ca
1.00 · 11.1%
Tc
3.00 · 33.3%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-53.1971
eV
Raw total energy
-53.1971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6462
Total magnetisation
3.6020
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Tc3Sb4 CaSb

Computed at

2024-09-23 19:51:10.625137

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: agm072425985).

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 agm072425985
data_agm072425985
_cell_length_a     5.64334
_cell_length_b     5.64334
_cell_length_c     8.32155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.51293
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.77004 1.00000
  Sb3 Sb 0.33333 0.66667 0.22996 1.00000
  Sb4 Sb 0.33333 0.66667 0.77004 1.00000
  Sb5 Sb 0.66667 0.33333 0.22996 1.00000
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