Navigation

HEAS Data Platform · Materials Science Database

Y2Mg3Co2

Alexandria ALEX

Alex-ID: agm009223376 · Space group: C2/m (#12)

Basic Information

Formula
Y2Mg3Co2
Alex-ID
agm009223376
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.00
ų
Cell a
6.2515
Å
Cell b
6.2515
Å
Cell c
7.0920
Å
α angle
64.26
°
β angle
115.74
°
γ angle
142.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg3Co2
Y
2.00 · 28.6%
Mg
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-32.7028
eV
Raw total energy
-32.7028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0579
eV
DOS at Fermi level
5.8756
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Y2Mg3Co2

Computed at

2025-05-05 08:33:13

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: agm009223376).

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 agm009223376
data_agm009223376
_cell_length_a     6.25148
_cell_length_b     6.25148
_cell_length_c     7.09201
_cell_angle_alpha  64.25593
_cell_angle_beta   115.74407
_cell_angle_gamma  142.47882
_cell_volume       149.99865
_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
  Y1 Y 0.37548 0.62452 0.74493 1.00000
  Y2 Y 0.62452 0.37548 0.25507 1.00000
  Mg1 Mg 0.67851 0.32149 0.82723 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.32149 0.67851 0.17277 1.00000
  Co1 Co 0.93761 0.06239 0.07733 1.00000
  Co2 Co 0.06239 0.93761 0.92267 1.00000
Get direct link