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Mg4CoBi

Alexandria ALEX

Alex-ID: agm015048129 · Space group: C2/c (#15)

Basic Information

Formula
Mg4CoBi
Alex-ID
agm015048129
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.61
ų
Cell a
7.7950
Å
Cell b
7.7950
Å
Cell c
5.1586
Å
α angle
81.11
°
β angle
98.89
°
γ angle
64.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4CoBi
Mg
8.00 · 66.7%
Co
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-35.4762
eV
Raw total energy
-35.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
5.9824
Total magnetisation
2.1300
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

MgCo2 Mg Mg3Bi2

Computed at

2025-01-02 16:49:50

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: agm015048129).

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 agm015048129
data_agm015048129
_cell_length_a     7.79498
_cell_length_b     7.79498
_cell_length_c     5.15862
_cell_angle_alpha  81.10654
_cell_angle_beta   98.89346
_cell_angle_gamma  64.43575
_cell_volume       270.61193
_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 0.20186 0.66067 0.62564 1.00000
  Mg2 Mg 0.73069 0.94876 0.44909 1.00000
  Mg3 Mg 0.66067 0.20186 0.87436 1.00000
  Mg4 Mg 0.94876 0.73069 0.05091 1.00000
  Mg5 Mg 0.05124 0.26931 0.94909 1.00000
  Mg6 Mg 0.33933 0.79814 0.12564 1.00000
  Mg7 Mg 0.26931 0.05124 0.55091 1.00000
  Mg8 Mg 0.79814 0.33933 0.37436 1.00000
  Co1 Co 0.99821 0.99821 0.25000 1.00000
  Co2 Co 0.00179 0.00179 0.75000 1.00000
  Bi1 Bi 0.64027 0.64027 0.75000 1.00000
  Bi2 Bi 0.35973 0.35973 0.25000 1.00000
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