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CaTh2Sb3

Alexandria ALEX

Alex-ID: agm017977968 · Space group: C2/m (#12)

Basic Information

Formula
CaTh2Sb3
Alex-ID
agm017977968
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.79
ų
Cell a
7.8239
Å
Cell b
7.8239
Å
Cell c
7.8171
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh2Sb3
Ca
2.00 · 16.7%
Th
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.9705
eV/atom
Corrected total energy
-70.0736
eV
Raw total energy
-70.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Ca3Th5Sb8 CaTh3Sb4

Computed at

2025-01-04 01:10:08

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: agm017977968).

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 agm017977968
data_agm017977968
_cell_length_a     7.82386
_cell_length_b     7.82386
_cell_length_c     7.81706
_cell_angle_alpha  80.42333
_cell_angle_beta   99.57667
_cell_angle_gamma  60.00142
_cell_volume       390.79069
_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 0.66636 0.66636 0.50000 1.00000
  Ca2 Ca 0.33364 0.33364 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.83194 0.83194 0.00000 1.00000
  Th4 Th 0.16806 0.16806 0.00000 1.00000
  Sb1 Sb 0.75175 0.24825 0.75137 1.00000
  Sb2 Sb 0.24825 0.75175 0.24863 1.00000
  Sb3 Sb 0.08327 0.58421 0.74984 1.00000
  Sb4 Sb 0.41579 0.91673 0.74984 1.00000
  Sb5 Sb 0.58421 0.08327 0.25016 1.00000
  Sb6 Sb 0.91673 0.41579 0.25016 1.00000
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