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MgCr

Alexandria ALEX

Alex-ID: agm004464352 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
MgCr
Alex-ID
agm004464352
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
560.95
ų
Cell a
5.0262
Å
Cell b
13.2047
Å
Cell c
8.4520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr
Mg
16.00 · 50.0%
Cr
16.00 · 50.0%

Energy & Stability

Energy above hull
0.6419
eV/atom
Formation energy
0.6419
eV/atom
Corrected total energy
-158.9463
eV
Raw total energy
-158.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.4606
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Cr Mg

Computed at

2022-05-30 08:38:55.745061

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: agm004464352).

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 agm004464352
data_agm004464352
_cell_length_a     5.02615
_cell_length_b     13.20468
_cell_length_c     8.45205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       560.95146
_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 0.66527 1.00000
  Mg2 Mg 0.00000 0.00000 0.33473 1.00000
  Mg3 Mg 0.25000 0.75000 0.58473 1.00000
  Mg4 Mg 0.25000 0.75000 0.91527 1.00000
  Mg5 Mg 0.00000 0.50000 0.16527 1.00000
  Mg6 Mg 0.00000 0.50000 0.83473 1.00000
  Mg7 Mg 0.25000 0.25000 0.08473 1.00000
  Mg8 Mg 0.25000 0.25000 0.41527 1.00000
  Mg9 Mg 0.50000 0.00000 0.16527 1.00000
  Mg10 Mg 0.50000 0.00000 0.83473 1.00000
  Mg11 Mg 0.75000 0.75000 0.08473 1.00000
  Mg12 Mg 0.75000 0.75000 0.41527 1.00000
  Mg13 Mg 0.50000 0.50000 0.66527 1.00000
  Mg14 Mg 0.50000 0.50000 0.33473 1.00000
  Mg15 Mg 0.75000 0.25000 0.58473 1.00000
  Mg16 Mg 0.75000 0.25000 0.91527 1.00000
  Cr1 Cr 0.00000 0.06934 0.00000 1.00000
  Cr2 Cr 0.00000 0.93066 0.00000 1.00000
  Cr3 Cr 0.25000 0.68066 0.25000 1.00000
  Cr4 Cr 0.25000 0.81934 0.25000 1.00000
  Cr5 Cr 0.00000 0.56934 0.50000 1.00000
  Cr6 Cr 0.00000 0.43066 0.50000 1.00000
  Cr7 Cr 0.25000 0.18066 0.75000 1.00000
  Cr8 Cr 0.25000 0.31934 0.75000 1.00000
  Cr9 Cr 0.50000 0.06934 0.50000 1.00000
  Cr10 Cr 0.50000 0.93066 0.50000 1.00000
  Cr11 Cr 0.75000 0.68066 0.75000 1.00000
  Cr12 Cr 0.75000 0.81934 0.75000 1.00000
  Cr13 Cr 0.50000 0.56934 0.00000 1.00000
  Cr14 Cr 0.50000 0.43066 0.00000 1.00000
  Cr15 Cr 0.75000 0.18066 0.25000 1.00000
  Cr16 Cr 0.75000 0.31934 0.25000 1.00000
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