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MgMn2

Alexandria ALEX

Alex-ID: agm005443745 · Space group: Cm (#8)

Basic Information

Formula
MgMn2
Alex-ID
agm005443745
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.41
ų
Cell a
5.4065
Å
Cell b
5.4065
Å
Cell c
6.6667
Å
α angle
76.00
°
β angle
76.00
°
γ angle
30.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2
Mg
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4212
eV/atom
Formation energy
0.4212
eV/atom
Corrected total energy
-37.3401
eV
Raw total energy
-37.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.6686
Total magnetisation
13.4060
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Mn Mg

Computed at

2023-03-22 21:18:58.579181

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: agm005443745).

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 agm005443745
data_agm005443745
_cell_length_a     5.40648
_cell_length_b     5.40648
_cell_length_c     6.66673
_cell_angle_alpha  75.99811
_cell_angle_beta   75.99811
_cell_angle_gamma  30.38284
_cell_volume       95.41181
_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 0.00493 0.00493 0.99145 1.00000
  Mg2 Mg 0.32791 0.32791 0.34577 1.00000
  Mn1 Mn 0.66483 0.66483 0.66778 1.00000
  Mn2 Mn 0.61218 0.61218 0.28532 1.00000
  Mn3 Mn 0.94919 0.94919 0.61177 1.00000
  Mn4 Mn 0.27429 0.27429 0.93124 1.00000
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