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SrAc3Co

Alexandria ALEX

Alex-ID: agm005753167 · Space group: R-3 (#148)

Basic Information

Formula
SrAc3Co
Alex-ID
agm005753167
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
454.07
ų
Cell a
7.2237
Å
Cell b
7.2237
Å
Cell c
10.8790
Å
α angle
70.61
°
β angle
70.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc3Co
Sr
2.00 · 20.0%
Ac
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-41.5000
eV
Raw total energy
-41.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
11.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ac3Co Sr

Computed at

2023-07-03 11:18:13.824477

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: agm005753167).

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 agm005753167
data_agm005753167
_cell_length_a     7.22371
_cell_length_b     7.22371
_cell_length_c     10.87904
_cell_angle_alpha  70.60970
_cell_angle_beta   70.60970
_cell_angle_gamma  60.00000
_cell_volume       454.07231
_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
  Sr1 Sr 0.33406 0.33406 0.99781 1.00000
  Sr2 Sr 0.66591 0.66591 0.00226 1.00000
  Ac1 Ac 0.10748 0.44240 0.65876 1.00000
  Ac2 Ac 0.79136 0.10748 0.65876 1.00000
  Ac3 Ac 0.55759 0.20862 0.34128 1.00000
  Ac4 Ac 0.20862 0.89251 0.34128 1.00000
  Ac5 Ac 0.89251 0.55759 0.34128 1.00000
  Ac6 Ac 0.44240 0.79136 0.65876 1.00000
  Co1 Co 0.16709 0.16709 0.49874 1.00000
  Co2 Co 0.83291 0.83291 0.50127 1.00000
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