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Mg5Mn3

Alexandria ALEX

Alex-ID: agm005232732 · Space group: P2_1/m (#11)

Basic Information

Formula
Mg5Mn3
Alex-ID
agm005232732
Elements
2
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
298.68
ų
Cell a
4.8053
Å
Cell b
5.9118
Å
Cell c
10.5146
Å
α angle
90.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Mn3
Mg
10.00 · 62.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2573
eV/atom
Formation energy
0.2573
eV/atom
Corrected total energy
-66.8459
eV
Raw total energy
-66.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.2213
Total magnetisation
21.8238
μB

Additional Information

Prototype ID

A3B5_356_spg11

Decomposition

Mn Mg

Computed at

2023-05-07 07:07:33.423143

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: agm005232732).

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 agm005232732
data_agm005232732
_cell_length_a     4.80527
_cell_length_b     5.91178
_cell_length_c     10.51457
_cell_angle_alpha  90.59681
_cell_angle_beta   89.99534
_cell_angle_gamma  89.99737
_cell_volume       298.67849
_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 0.33392 0.74038 0.87574 1.00000
  Mg2 Mg 0.33357 0.74106 0.36759 1.00000
  Mg3 Mg 0.33421 0.50287 0.61617 1.00000
  Mg4 Mg 0.33353 0.00057 0.63085 1.00000
  Mg5 Mg 0.83383 0.27608 0.72060 1.00000
  Mg6 Mg 0.33341 0.47343 0.11287 1.00000
  Mg7 Mg 0.83321 0.24779 0.21851 1.00000
  Mg8 Mg 0.83377 0.01166 0.95870 1.00000
  Mg9 Mg 0.83351 0.74974 0.20248 1.00000
  Mg10 Mg 0.83337 0.00679 0.46648 1.00000
  Mn1 Mn 0.83417 0.75053 0.71420 1.00000
  Mn2 Mn 0.33410 0.24820 0.87582 1.00000
  Mn3 Mn 0.33342 0.24405 0.36993 1.00000
  Mn4 Mn 0.33373 0.99960 0.12014 1.00000
  Mn5 Mn 0.83401 0.50303 0.95747 1.00000
  Mn6 Mn 0.83423 0.50424 0.46446 1.00000
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