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CaAlOs2

Alexandria ALEX

Alex-ID: agm002117752 · Space group: C2/m (#12)

Basic Information

Formula
CaAlOs2
Alex-ID
agm002117752
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.97
ų
Cell a
6.8310
Å
Cell b
4.2574
Å
Cell c
10.8845
Å
α angle
90.00
°
β angle
98.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlOs2
Ca
4.00 · 25.0%
Os
8.00 · 50.0%
Al
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.1310
eV/atom
Corrected total energy
-114.9242
eV
Raw total energy
-114.9242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3084_spg8

Decomposition

Al2Os Ca Os

Computed at

2021-09-23 13:29:04

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: agm002117752).

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 agm002117752
data_agm002117752
_cell_length_a     6.83100
_cell_length_b     4.25739
_cell_length_c     10.88446
_cell_angle_alpha  90.00000
_cell_angle_beta   98.62007
_cell_angle_gamma  90.00000
_cell_volume       312.96873
_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 0.23930 0.00000 0.55024 1.00000
  Ca2 Ca 0.76070 0.00000 0.44976 1.00000
  Ca3 Ca 0.23930 0.50000 0.05024 1.00000
  Ca4 Ca 0.76070 0.50000 0.94976 1.00000
  Os1 Os 0.42317 0.00000 0.89351 1.00000
  Os2 Os 0.57683 0.00000 0.10649 1.00000
  Os3 Os 0.42317 0.50000 0.39351 1.00000
  Os4 Os 0.57683 0.50000 0.60649 1.00000
  Os5 Os 0.06979 0.00000 0.79512 1.00000
  Os6 Os 0.93021 0.00000 0.20488 1.00000
  Os7 Os 0.06979 0.50000 0.29512 1.00000
  Os8 Os 0.93021 0.50000 0.70488 1.00000
  Al1 Al 0.66931 0.00000 0.73270 1.00000
  Al2 Al 0.33069 0.00000 0.26730 1.00000
  Al3 Al 0.66931 0.50000 0.23270 1.00000
  Al4 Al 0.33069 0.50000 0.76730 1.00000
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