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Mg6Cr5

Alexandria ALEX

Alex-ID: agm012239249 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Mg6Cr5
Alex-ID
agm012239249
Elements
2
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
412.24
ų
Cell a
11.0732
Å
Cell b
11.0732
Å
Cell c
11.0732
Å
α angle
151.46
°
β angle
140.35
°
γ angle
49.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cr5
Mg
12.00 · 54.5%
Cr
10.00 · 45.5%

Energy & Stability

Energy above hull
0.5698
eV/atom
Formation energy
0.5698
eV/atom
Corrected total energy
-102.8329
eV
Raw total energy
-102.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.6993
Total magnetisation
23.9474
μB

Additional Information

Prototype ID

A5B6_18_spg72

Decomposition

Cr Mg

Computed at

2024-06-24 11:26:25.157513

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: agm012239249).

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 agm012239249
data_agm012239249
_cell_length_a     11.07319
_cell_length_b     11.07319
_cell_length_c     11.07319
_cell_angle_alpha  151.45529
_cell_angle_beta   140.35089
_cell_angle_gamma  49.57808
_cell_volume       412.23861
_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 0.65901 0.91812 0.74090 1.00000
  Mg2 Mg 0.34099 0.08188 0.25910 1.00000
  Mg3 Mg 0.82278 0.58188 0.24090 1.00000
  Mg4 Mg 0.17722 0.41812 0.75910 1.00000
  Mg5 Mg 0.51670 0.64184 0.87486 1.00000
  Mg6 Mg 0.48330 0.35816 0.12514 1.00000
  Mg7 Mg 0.23302 0.85816 0.37486 1.00000
  Mg8 Mg 0.76698 0.14184 0.62514 1.00000
  Mg9 Mg 0.16696 0.91696 0.75000 1.00000
  Mg10 Mg 0.83304 0.58304 0.75000 1.00000
  Mg11 Mg 0.83304 0.08304 0.25000 1.00000
  Mg12 Mg 0.16696 0.41696 0.25000 1.00000
  Cr1 Cr 0.50000 0.25000 0.75000 1.00000
  Cr2 Cr 0.50000 0.75000 0.25000 1.00000
  Cr3 Cr 0.11813 0.53360 0.58453 1.00000
  Cr4 Cr 0.88187 0.46640 0.41547 1.00000
  Cr5 Cr 0.05093 0.96640 0.08453 1.00000
  Cr6 Cr 0.94907 0.03360 0.91547 1.00000
  Cr7 Cr 0.46296 0.77489 0.68807 1.00000
  Cr8 Cr 0.53704 0.22511 0.31193 1.00000
  Cr9 Cr 0.08682 0.27489 0.81193 1.00000
  Cr10 Cr 0.91318 0.72511 0.18807 1.00000
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