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Mg5Cr4

Alexandria ALEX

Alex-ID: agm005503415 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5Cr4
Alex-ID
agm005503415
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.40
ų
Cell a
6.4598
Å
Cell b
6.4598
Å
Cell c
6.4598
Å
α angle
96.13
°
β angle
96.13
°
γ angle
141.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cr4
Mg
5.00 · 55.6%
Cr
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4072
eV/atom
Formation energy
0.4072
eV/atom
Corrected total energy
-42.8021
eV
Raw total energy
-42.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Cr Mg

Computed at

2023-03-19 13:36:52.870821

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: agm005503415).

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 agm005503415
data_agm005503415
_cell_length_a     6.45982
_cell_length_b     6.45982
_cell_length_c     6.45982
_cell_angle_alpha  96.13406
_cell_angle_beta   96.13406
_cell_angle_gamma  141.84011
_cell_volume       157.40243
_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 0.00000 1.00000
  Mg2 Mg 0.67361 0.32639 0.00000 1.00000
  Mg3 Mg 0.32639 0.67361 0.00000 1.00000
  Mg4 Mg 0.32639 0.32639 0.65278 1.00000
  Mg5 Mg 0.67361 0.67361 0.34722 1.00000
  Cr1 Cr 0.61679 0.00000 0.61679 1.00000
  Cr2 Cr 0.38321 0.00000 0.38321 1.00000
  Cr3 Cr 0.00000 0.38321 0.38321 1.00000
  Cr4 Cr 0.00000 0.61679 0.61679 1.00000
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