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CaAc6CoRh

Alexandria ALEX

Alex-ID: agm005100285 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CaAc6CoRh
Alex-ID
agm005100285
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
379.67
ų
Cell a
7.5176
Å
Cell b
7.5175
Å
Cell c
7.7573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc6CoRh
Ca
1.00 · 11.1%
Ac
6.00 · 66.7%
Co
1.00 · 11.1%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.0168
eV/atom
Corrected total energy
-41.2791
eV
Raw total energy
-41.2791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.2016
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ac3Co Ac2Rh Ca Ac

Computed at

2022-08-12 08:33:59.059308

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: agm005100285).

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 agm005100285
data_agm005100285
_cell_length_a     7.51764
_cell_length_b     7.51755
_cell_length_c     7.75729
_cell_angle_alpha  89.99927
_cell_angle_beta   90.00022
_cell_angle_gamma  60.00087
_cell_volume       379.66629
_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 0.99997 0.00000 0.99999 1.00000
  Ac1 Ac 0.00842 0.36763 0.28439 1.00000
  Ac2 Ac 0.36761 0.00845 0.71559 1.00000
  Ac3 Ac 0.62390 0.36764 0.71558 1.00000
  Ac4 Ac 0.00841 0.62393 0.71558 1.00000
  Ac5 Ac 0.36760 0.62393 0.28440 1.00000
  Ac6 Ac 0.62390 0.00845 0.28440 1.00000
  Co1 Co 0.33331 0.33334 0.49999 1.00000
  Rh1 Rh 0.66664 0.66667 0.49999 1.00000
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