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Ac5MgCo2

Alexandria ALEX

Alex-ID: agm005935366 · Space group: Immm (#71)

Basic Information

Formula
Ac5MgCo2
Alex-ID
agm005935366
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.76
ų
Cell a
4.3172
Å
Cell b
7.7112
Å
Cell c
9.1770
Å
α angle
114.84
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5MgCo2
Ac
5.00 · 62.5%
Mg
1.00 · 12.5%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-36.1914
eV
Raw total energy
-36.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

Ac3Mg3Co Ac3Co AcCo

Computed at

2023-08-28 14:45:37

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: agm005935366).

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 agm005935366
data_agm005935366
_cell_length_a     4.31723
_cell_length_b     7.71119
_cell_length_c     9.17702
_cell_angle_alpha  114.84316
_cell_angle_beta   103.60455
_cell_angle_gamma  89.99999
_cell_volume       267.76448
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.65421 0.39965 0.30842 1.00000
  Ac3 Ac 0.34579 0.60035 0.69158 1.00000
  Ac4 Ac 0.65421 0.90877 0.30842 1.00000
  Ac5 Ac 0.34579 0.09123 0.69158 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.18452 0.68452 0.36904 1.00000
  Co2 Co 0.81548 0.31548 0.63096 1.00000
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