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MgCr2

Alexandria ALEX

Alex-ID: agm005469914 · Space group: I4/mcm (#140)

Basic Information

Formula
MgCr2
Alex-ID
agm005469914
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
119.29
ų
Cell a
5.3991
Å
Cell b
5.3991
Å
Cell c
5.3991
Å
α angle
105.55
°
β angle
105.55
°
γ angle
117.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2
Mg
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
1.1435
eV/atom
Formation energy
1.1435
eV/atom
Corrected total energy
-34.8220
eV
Raw total energy
-34.8220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.9360
Total magnetisation
16.9818
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Cr Mg

Computed at

2023-03-22 21:16:47.985596

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: agm005469914).

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 agm005469914
data_agm005469914
_cell_length_a     5.39914
_cell_length_b     5.39914
_cell_length_c     5.39914
_cell_angle_alpha  105.55057
_cell_angle_beta   105.55057
_cell_angle_gamma  117.63403
_cell_volume       119.28908
_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 0.25000 0.25000 0.00000 1.00000
  Mg2 Mg 0.75000 0.75000 0.00000 1.00000
  Cr1 Cr 0.84670 0.34670 0.19340 1.00000
  Cr2 Cr 0.15330 0.65330 0.80660 1.00000
  Cr3 Cr 0.34670 0.15330 0.50000 1.00000
  Cr4 Cr 0.65330 0.84670 0.50000 1.00000
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