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Mg4Cr3

Alexandria ALEX

Alex-ID: agm005485385 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Cr3
Alex-ID
agm005485385
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.98
ų
Cell a
13.5239
Å
Cell b
13.5239
Å
Cell c
13.5239
Å
α angle
167.06
°
β angle
167.06
°
γ angle
18.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Cr3
Mg
4.00 · 57.1%
Cr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3101
eV/atom
Formation energy
0.3101
eV/atom
Corrected total energy
-33.0778
eV
Raw total energy
-33.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3258
Total magnetisation
3.2513
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Cr Mg

Computed at

2023-03-19 10:07:09.985329

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: agm005485385).

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 agm005485385
data_agm005485385
_cell_length_a     13.52392
_cell_length_b     13.52392
_cell_length_c     13.52392
_cell_angle_alpha  167.06243
_cell_angle_beta   167.06243
_cell_angle_gamma  18.33578
_cell_volume       123.97604
_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 0.83924 0.83924 0.00000 1.00000
  Mg2 Mg 0.16076 0.16076 0.00000 1.00000
  Mg3 Mg 0.57256 0.57256 0.00000 1.00000
  Mg4 Mg 0.42744 0.42744 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.73229 0.73229 0.00000 1.00000
  Cr3 Cr 0.26771 0.26771 0.00000 1.00000
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