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Mn5ZnGa4

Alexandria ALEX

Alex-ID: agm006116745 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn5ZnGa4
Alex-ID
agm006116745
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.91
ų
Cell a
2.7172
Å
Cell b
2.7172
Å
Cell c
18.1376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5ZnGa4
Mn
5.00 · 50.0%
Zn
1.00 · 10.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.0943
eV/atom
Corrected total energy
-60.1864
eV
Raw total energy
-60.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.5265
Total magnetisation
12.8791
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Mn2Zn5Ga Mn MnGa

Computed at

2023-10-17 14:51:12

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: agm006116745).

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 agm006116745
data_agm006116745
_cell_length_a     2.71722
_cell_length_b     2.71722
_cell_length_c     18.13764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.91493
_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
  Mn1 Mn 0.50000 0.50000 0.10055 1.00000
  Mn2 Mn 0.50000 0.50000 0.29946 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.70054 1.00000
  Mn5 Mn 0.50000 0.50000 0.89945 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.19987 1.00000
  Ga2 Ga 0.00000 0.00000 0.39972 1.00000
  Ga3 Ga 0.00000 0.00000 0.60028 1.00000
  Ga4 Ga 0.00000 0.00000 0.80013 1.00000
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