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Mg2MnCr

Alexandria ALEX

Alex-ID: agm002851663 · Space group: I-42d (#122)

Basic Information

Formula
Mg2MnCr
Alex-ID
agm002851663
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.25
ų
Cell a
7.2139
Å
Cell b
7.2139
Å
Cell c
5.7513
Å
α angle
51.16
°
β angle
51.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnCr
Cr
2.00 · 25.0%
Mg
4.00 · 50.0%
Mn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9846
eV/atom
Formation energy
0.9802
eV/atom
Corrected total energy
-36.1225
eV
Raw total energy
-36.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.9002
Total magnetisation
8.4083
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

MnCr15 Mg Mn

Computed at

2017-01-04 20:16:27

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: agm002851663).

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 agm002851663
data_agm002851663
_cell_length_a     7.21386
_cell_length_b     7.21386
_cell_length_c     5.75134
_cell_angle_alpha  51.16019
_cell_angle_beta   51.16019
_cell_angle_gamma  90.00000
_cell_volume       138.25435
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.62675 0.12500 0.25000 1.00000
  Mg2 Mg 0.12325 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.37325 0.75000 1.00000
  Mg4 Mg 0.87500 0.87675 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
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