CaTh4(SiOs)10

Alexandria ALEX

Alex-ID: agm021058652 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

CaTh4(SiOs)10

Alex-ID

agm021058652

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

436.65

Å³

Cell a

24.7890

Cell b

24.7890

Cell c

24.7890

α angle

170.25

β angle

170.25

γ angle

13.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaTh4(SiOs)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7267

eV/atom

Corrected total energy

-216.3876

Raw total energy

-216.3876

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.5374

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

CaTh4(SiOs)10

Computed at

2025-03-05 01:31:55.791417

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: agm021058652).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021058652
data_agm021058652
_cell_length_a     24.78903
_cell_length_b     24.78903
_cell_length_c     24.78903
_cell_angle_alpha  170.25230
_cell_angle_beta   170.25230
_cell_angle_gamma  13.80206
_cell_volume       436.64819
_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
  Th1 Th 0.60008 0.60008 0.00000 1.00000
  Th2 Th 0.20008 0.20008 0.00000 1.00000
  Th3 Th 0.79992 0.79992 0.00000 1.00000
  Th4 Th 0.39992 0.39992 0.00000 1.00000
  Si1 Si 0.52627 0.52627 0.00000 1.00000
  Si2 Si 0.12571 0.12571 0.00000 1.00000
  Si3 Si 0.72585 0.72585 0.00000 1.00000
  Si4 Si 0.32598 0.32598 0.00000 1.00000
  Si5 Si 0.92621 0.92621 0.00000 1.00000
  Si6 Si 0.07379 0.07379 0.00000 1.00000
  Si7 Si 0.67402 0.67402 0.00000 1.00000
  Si8 Si 0.27415 0.27415 0.00000 1.00000
  Si9 Si 0.87429 0.87429 0.00000 1.00000
  Si10 Si 0.47373 0.47373 0.00000 1.00000
  Os1 Os 0.55029 0.05029 0.50000 1.00000
  Os2 Os 0.14982 0.64982 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.35018 0.85018 0.50000 1.00000
  Os5 Os 0.94971 0.44971 0.50000 1.00000
  Os6 Os 0.05029 0.55029 0.50000 1.00000
  Os7 Os 0.64982 0.14982 0.50000 1.00000
  Os8 Os 0.25000 0.75000 0.50000 1.00000
  Os9 Os 0.85018 0.35018 0.50000 1.00000
  Os10 Os 0.44971 0.94971 0.50000 1.00000

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