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Mg5MnSb4

Alexandria ALEX

Alex-ID: agm003207232 · Space group: P3m1 (#156)

Basic Information

Formula
Mg5MnSb4
Alex-ID
agm003207232
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
260.64
ų
Cell a
4.5548
Å
Cell b
4.5548
Å
Cell c
14.5068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5MnSb4
Mg
5.00 · 50.0%
Mn
1.00 · 10.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2434
eV/atom
Corrected total energy
-36.0662
eV
Raw total energy
-36.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3972
eV
DOS at Fermi level
1.6491
Total magnetisation
4.7476
μB

Additional Information

Prototype ID

AB4C5_59_spg156

Decomposition

MnSb Mn Mg3Sb2

Computed at

2021-12-03 20:28:48.787348

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: agm003207232).

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 agm003207232
data_agm003207232
_cell_length_a     4.55480
_cell_length_b     4.55480
_cell_length_c     14.50684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       260.64062
_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 0.66667 0.33333 0.99853 1.00000
  Mg2 Mg 0.66667 0.33333 0.50178 1.00000
  Mg3 Mg 0.00000 0.00000 0.18441 1.00000
  Mg4 Mg 0.33333 0.66667 0.81223 1.00000
  Mg5 Mg 0.33333 0.66667 0.31575 1.00000
  Mn1 Mn 0.00000 0.00000 0.68724 1.00000
  Sb1 Sb 0.00000 0.00000 0.88362 1.00000
  Sb2 Sb 0.00000 0.00000 0.38926 1.00000
  Sb3 Sb 0.33333 0.66667 0.61558 1.00000
  Sb4 Sb 0.33333 0.66667 0.11160 1.00000
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