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Ac2CdHgOs

Alexandria ALEX

Alex-ID: agm044729935 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac2CdHgOs
Alex-ID
agm044729935
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
302.91
ų
Cell a
4.4260
Å
Cell b
8.6703
Å
Cell c
8.8036
Å
α angle
63.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdHgOs
Ac
4.00 · 40.0%
Cd
2.00 · 20.0%
Hg
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-43.9709
eV
Raw total energy
-43.9709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.2530
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Ac3CdHg2 Ac3Cd2Hg Os

Computed at

2024-09-13 11:09:53.683370

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: agm044729935).

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 agm044729935
data_agm044729935
_cell_length_a     4.42603
_cell_length_b     8.67034
_cell_length_c     8.80363
_cell_angle_alpha  63.71413
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.90685
_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 0.75000 0.35892 0.88279 1.00000
  Ac2 Ac 0.75000 0.97826 0.70239 1.00000
  Ac3 Ac 0.25000 0.64108 0.11721 1.00000
  Ac4 Ac 0.25000 0.02174 0.29761 1.00000
  Cd1 Cd 0.25000 0.33989 0.57631 1.00000
  Cd2 Cd 0.75000 0.66011 0.42369 1.00000
  Hg1 Hg 0.25000 0.67936 0.68293 1.00000
  Hg2 Hg 0.75000 0.32064 0.31707 1.00000
  Os1 Os 0.25000 0.04881 0.93839 1.00000
  Os2 Os 0.75000 0.95119 0.06161 1.00000
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