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Mg(ZnCo2)4

Alexandria ALEX

Alex-ID: agm098041771 · Space group: Pm (#6)

Basic Information

Formula
Mg(ZnCo2)4
Alex-ID
agm098041771
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
168.81
ų
Cell a
4.1186
Å
Cell b
6.9216
Å
Cell c
6.9638
Å
α angle
121.75
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnCo2)4
Mg
1.00 · 7.7%
Zn
4.00 · 30.8%
Co
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-62.5663
eV
Raw total energy
-62.5663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.7987
Total magnetisation
11.0207
μB

Additional Information

Prototype ID

AB4C8_872_spg1

Decomposition

Zn11Co2 Mg2Zn3Co Co

Computed at

2025-06-16 18:19:49

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: agm098041771).

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 agm098041771
data_agm098041771
_cell_length_a     4.11863
_cell_length_b     6.92157
_cell_length_c     6.96381
_cell_angle_alpha  121.75351
_cell_angle_beta   90.00831
_cell_angle_gamma  89.99584
_cell_volume       168.80551
_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 0.57588 0.92691 0.92287 1.00000
  Zn1 Zn 0.07704 0.31731 0.20700 1.00000
  Zn2 Zn 0.07702 0.61337 0.04212 1.00000
  Zn3 Zn 0.07698 0.53088 0.63464 1.00000
  Zn4 Zn 0.07704 0.04374 0.34638 1.00000
  Co1 Co 0.07702 0.19813 0.79704 1.00000
  Co2 Co 0.57696 0.46941 0.78568 1.00000
  Co3 Co 0.57700 0.62144 0.47041 1.00000
  Co4 Co 0.57700 0.24621 0.38281 1.00000
  Co5 Co 0.07701 0.80525 0.50313 1.00000
  Co6 Co 0.57703 0.06463 0.61568 1.00000
  Co7 Co 0.57700 0.37408 0.05499 1.00000
  Co8 Co 0.57701 0.78864 0.23725 1.00000
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