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MgZr5Co6

Alexandria ALEX

Alex-ID: agm006113681 · Space group: Immm (#71)

Basic Information

Formula
MgZr5Co6
Alex-ID
agm006113681
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.37
ų
Cell a
4.4893
Å
Cell b
7.7608
Å
Cell c
7.7608
Å
α angle
119.91
°
β angle
106.80
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr5Co6
Mg
1.00 · 8.3%
Co
6.00 · 50.0%
Zr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-90.1343
eV
Raw total energy
-90.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.3570
Total magnetisation
3.6390
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ZrCo2 ZrCo Mg

Computed at

2023-08-31 23:09:52.082120

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: agm006113681).

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 agm006113681
data_agm006113681
_cell_length_a     4.48929
_cell_length_b     7.76082
_cell_length_c     7.76082
_cell_angle_alpha  119.90936
_cell_angle_beta   106.80306
_cell_angle_gamma  106.80306
_cell_volume       191.36571
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25802 0.08653 0.42973 1.00000
  Co2 Co 0.74198 0.57027 0.91347 1.00000
  Co3 Co 0.76644 0.26624 0.26624 1.00000
  Co4 Co 0.23356 0.73376 0.73376 1.00000
  Co5 Co 0.25802 0.42973 0.08653 1.00000
  Co6 Co 0.74198 0.91347 0.57027 1.00000
  Zr1 Zr 0.50000 0.15697 0.84303 1.00000
  Zr2 Zr 0.00000 0.33055 0.66946 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 1.00000 0.66945 0.33054 1.00000
  Zr5 Zr 0.50000 0.84303 0.15697 1.00000
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