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HEAS Data Platform · Materials Science Database

MnGa4Ni7

Alexandria ALEX

Alex-ID: agm003666890 · Space group: C2/m (#12)

Basic Information

Formula
MnGa4Ni7
Alex-ID
agm003666890
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.16
ų
Cell a
4.3924
Å
Cell b
7.8365
Å
Cell c
5.2983
Å
α angle
81.08
°
β angle
65.51
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa4Ni7
Mn
1.00 · 8.3%
Ga
4.00 · 33.3%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2850
eV/atom
Formation energy
-0.0594
eV/atom
Corrected total energy
-62.4865
eV
Raw total energy
-62.4865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.4550
Total magnetisation
4.4905
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ga3Ni5 MnGaNi2

Computed at

2022-04-20 12:49:02.261834

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: agm003666890).

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 agm003666890
data_agm003666890
_cell_length_a     4.39240
_cell_length_b     7.83653
_cell_length_c     5.29831
_cell_angle_alpha  81.08052
_cell_angle_beta   65.51154
_cell_angle_gamma  73.72477
_cell_volume       159.15969
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.58975 0.22432 0.59617 1.00000
  Ga2 Ga 0.41025 0.77568 0.40383 1.00000
  Ga3 Ga 0.73781 0.67547 0.84892 1.00000
  Ga4 Ga 0.26219 0.32453 0.15108 1.00000
  Ni1 Ni 0.78601 0.91310 0.51488 1.00000
  Ni2 Ni 0.21399 0.08690 0.48512 1.00000
  Ni3 Ni 0.06234 0.65549 0.21982 1.00000
  Ni4 Ni 0.93766 0.34451 0.78018 1.00000
  Ni5 Ni 0.35897 0.53057 0.75150 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.64103 0.46943 0.24850 1.00000
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