Navigation

HEAS Data Platform · Materials Science Database

Ac4Cd2Os

Alexandria ALEX

Alex-ID: agm005995897 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Cd2Os
Alex-ID
agm005995897
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.30
ų
Cell a
4.4329
Å
Cell b
7.3749
Å
Cell c
8.5729
Å
α angle
75.13
°
β angle
75.02
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Cd2Os
Ac
4.00 · 57.1%
Os
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.1671
eV/atom
Corrected total energy
-30.6806
eV
Raw total energy
-30.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_919_spg12

Decomposition

AcCd Ac4CdOs Os

Computed at

2023-09-06 05:09:32

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: agm005995897).

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 agm005995897
data_agm005995897
_cell_length_a     4.43287
_cell_length_b     7.37489
_cell_length_c     8.57288
_cell_angle_alpha  75.13095
_cell_angle_beta   75.01651
_cell_angle_gamma  72.51007
_cell_volume       253.30408
_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
  Ac1 Ac 0.08752 0.17617 0.64879 1.00000
  Ac2 Ac 0.91248 0.82383 0.35121 1.00000
  Ac3 Ac 0.34176 0.25633 0.06015 1.00000
  Ac4 Ac 0.65824 0.74367 0.93985 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.37891 0.58365 0.65853 1.00000
  Cd2 Cd 0.62109 0.41635 0.34147 1.00000
Get direct link