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Mg2(CrCo)3

Alexandria ALEX

Alex-ID: agm009616892 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mg2(CrCo)3
Alex-ID
agm009616892
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
207.03
ų
Cell a
7.0177
Å
Cell b
7.0177
Å
Cell c
4.8542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CrCo)3
Mg
4.00 · 25.0%
Cr
6.00 · 37.5%
Co
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5367
eV/atom
Formation energy
0.5219
eV/atom
Corrected total energy
-98.5109
eV
Raw total energy
-98.5109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2995
Total magnetisation
9.6209
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Mg Cr MgCo2

Computed at

2024-07-10 08:57:49.931043

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: agm009616892).

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 agm009616892
data_agm009616892
_cell_length_a     7.01766
_cell_length_b     7.01766
_cell_length_c     4.85417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.02858
_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
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.50000 1.00000
  Mg3 Mg 0.66667 0.33333 0.00000 1.00000
  Mg4 Mg 0.33333 0.66667 0.50000 1.00000
  Cr1 Cr 0.00000 0.76748 0.25000 1.00000
  Cr2 Cr 0.23252 0.23252 0.25000 1.00000
  Cr3 Cr 0.76748 0.00000 0.25000 1.00000
  Cr4 Cr 0.00000 0.23252 0.75000 1.00000
  Cr5 Cr 0.76748 0.76748 0.75000 1.00000
  Cr6 Cr 0.23252 0.00000 0.75000 1.00000
  Co1 Co 0.00000 0.38443 0.25000 1.00000
  Co2 Co 0.61557 0.61557 0.25000 1.00000
  Co3 Co 0.38443 0.00000 0.25000 1.00000
  Co4 Co 0.00000 0.61557 0.75000 1.00000
  Co5 Co 0.38443 0.38443 0.75000 1.00000
  Co6 Co 0.61557 0.00000 0.75000 1.00000
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