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HEAS Data Platform · Materials Science Database

MnGaNi2

Alexandria ALEX

Alex-ID: agm005259656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnGaNi2
Alex-ID
agm005259656
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.91
ų
Cell a
10.9456
Å
Cell b
10.9456
Å
Cell c
4.1626
Å
α angle
78.31
°
β angle
78.31
°
γ angle
30.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaNi2
Mn
5.00 · 25.0%
Ga
5.00 · 25.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-124.6809
eV
Raw total energy
-124.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.2872
Total magnetisation
20.3472
μB

Additional Information

Prototype ID

ABC2_359_spg12

Decomposition

MnGaNi2

Computed at

2023-05-08 06:16:17.947587

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: agm005259656).

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 agm005259656
data_agm005259656
_cell_length_a     10.94559
_cell_length_b     10.94559
_cell_length_c     4.16264
_cell_angle_alpha  78.30544
_cell_angle_beta   78.30544
_cell_angle_gamma  30.01414
_cell_volume       243.90640
_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 0.20008 0.20008 0.77051 1.00000
  Mn2 Mn 0.59988 0.59988 0.34459 1.00000
  Mn3 Mn 0.79992 0.79992 0.22949 1.00000
  Mn4 Mn 0.40012 0.40012 0.65541 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.69993 0.69993 0.76987 1.00000
  Ga2 Ga 0.09996 0.09996 0.34267 1.00000
  Ga3 Ga 0.90004 0.90004 0.65733 1.00000
  Ga4 Ga 0.30007 0.30007 0.23013 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.45008 0.94959 0.26744 1.00000
  Ni2 Ni 0.64995 0.14957 0.16278 1.00000
  Ni3 Ni 0.74973 0.25027 0.50000 1.00000
  Ni4 Ni 0.94959 0.45008 0.26744 1.00000
  Ni5 Ni 0.14957 0.64995 0.16278 1.00000
  Ni6 Ni 0.54992 0.05041 0.73256 1.00000
  Ni7 Ni 0.35005 0.85043 0.83722 1.00000
  Ni8 Ni 0.05041 0.54992 0.73256 1.00000
  Ni9 Ni 0.85043 0.35005 0.83722 1.00000
  Ni10 Ni 0.25027 0.74973 0.50000 1.00000
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