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Ca(Ac3Os)2

Alexandria ALEX

Alex-ID: agm005808641 · Space group: Immm (#71)

Basic Information

Formula
Ca(Ac3Os)2
Alex-ID
agm005808641
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
645.44
ų
Cell a
9.4344
Å
Cell b
9.4344
Å
Cell c
9.4344
Å
α angle
107.49
°
β angle
111.91
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac3Os)2
Ca
2.00 · 11.1%
Ac
12.00 · 66.7%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-98.1863
eV
Raw total energy
-98.1863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
16.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ac3Os Ca

Computed at

2023-07-06 14:31:59.287310

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: agm005808641).

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 agm005808641
data_agm005808641
_cell_length_a     9.43445
_cell_length_b     9.43444
_cell_length_c     9.43444
_cell_angle_alpha  107.48883
_cell_angle_beta   111.91439
_cell_angle_gamma  109.04184
_cell_volume       645.43868
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.53258 0.81764 0.71494 1.00000
  Ac2 Ac 0.46742 0.18236 0.28506 1.00000
  Ac3 Ac 0.10270 0.81764 0.28506 1.00000
  Ac4 Ac 0.89730 0.18236 0.71494 1.00000
  Ac5 Ac 0.78729 0.02601 0.23872 1.00000
  Ac6 Ac 0.21271 0.97399 0.76128 1.00000
  Ac7 Ac 0.21271 0.45144 0.23872 1.00000
  Ac8 Ac 0.78729 0.54856 0.76128 1.00000
  Ac9 Ac 0.67735 0.32559 0.00294 1.00000
  Ac10 Ac 0.32265 0.67441 0.99706 1.00000
  Ac11 Ac 0.32265 0.32559 0.64824 1.00000
  Ac12 Ac 0.67735 0.67441 0.35176 1.00000
  Os1 Os 0.50000 0.11324 0.61325 1.00000
  Os2 Os 0.50000 0.88675 0.38676 1.00000
  Os3 Os 0.69288 0.69288 0.00000 1.00000
  Os4 Os 0.30712 0.30712 1.00000 1.00000
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