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Ca4U(SiOs)10

Alexandria ALEX

Alex-ID: agm021237761 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca4U(SiOs)10
Alex-ID
agm021237761
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
427.12
ų
Cell a
24.6012
Å
Cell b
24.6012
Å
Cell c
24.6012
Å
α angle
170.25
°
β angle
170.25
°
γ angle
13.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4U(SiOs)10
Ca
4.00 · 16.0%
U
1.00 · 4.0%
Si
10.00 · 40.0%
Os
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.5218
eV/atom
Corrected total energy
-198.8691
eV
Raw total energy
-198.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.4993
Total magnetisation
2.0204
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Ca2Si5Os3 Si3Os2 Ca(SiOs)2 U4Si6Os7

Computed at

2025-01-18 15:00:04

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: agm021237761).

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 agm021237761
data_agm021237761
_cell_length_a     24.60123
_cell_length_b     24.60123
_cell_length_c     24.60123
_cell_angle_alpha  170.24860
_cell_angle_beta   170.24860
_cell_angle_gamma  13.80731
_cell_volume       427.12043
_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 0.59906 0.59906 0.00000 1.00000
  Ca2 Ca 0.19967 0.19967 0.00000 1.00000
  Ca3 Ca 0.80033 0.80033 0.00000 1.00000
  Ca4 Ca 0.40094 0.40094 1.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52456 0.52456 0.00000 1.00000
  Si2 Si 0.12543 0.12543 0.00000 1.00000
  Si3 Si 0.72585 0.72585 0.00000 1.00000
  Si4 Si 0.32636 0.32636 0.00000 1.00000
  Si5 Si 0.92690 0.92690 0.00000 1.00000
  Si6 Si 0.07310 0.07310 0.00000 1.00000
  Si7 Si 0.67364 0.67364 0.00000 1.00000
  Si8 Si 0.27415 0.27415 0.00000 1.00000
  Si9 Si 0.87457 0.87457 0.00000 1.00000
  Si10 Si 0.47544 0.47544 0.00000 1.00000
  Os1 Os 0.54777 0.04777 0.50000 1.00000
  Os2 Os 0.14947 0.64947 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.35053 0.85053 0.50000 1.00000
  Os5 Os 0.95223 0.45223 0.50000 1.00000
  Os6 Os 0.04777 0.54777 0.50000 1.00000
  Os7 Os 0.64947 0.14947 0.50000 1.00000
  Os8 Os 0.25000 0.75000 0.50000 1.00000
  Os9 Os 0.85053 0.35053 0.50000 1.00000
  Os10 Os 0.45223 0.95223 0.50000 1.00000
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