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MnCrGa

Alexandria ALEX

Alex-ID: agm005647341 · Space group: C2/m (#12)

Basic Information

Formula
MnCrGa
Alex-ID
agm005647341
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.55
ų
Cell a
2.8593
Å
Cell b
4.8276
Å
Cell c
6.3389
Å
α angle
62.23
°
β angle
76.96
°
γ angle
72.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrGa
Mn
2.00 · 33.3%
Cr
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-43.5275
eV
Raw total energy
-43.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
4.8065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

MnGa2 MnCr15 MnGa

Computed at

2023-06-17 06:35:14.767877

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: agm005647341).

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 agm005647341
data_agm005647341
_cell_length_a     2.85932
_cell_length_b     4.82760
_cell_length_c     6.33890
_cell_angle_alpha  62.23274
_cell_angle_beta   76.96469
_cell_angle_gamma  72.77367
_cell_volume       73.55295
_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 0.18607 0.86464 0.71530 1.00000
  Mn2 Mn 0.17352 0.42420 0.18076 1.00000
  Cr1 Cr 0.51753 0.90535 0.01163 1.00000
  Cr2 Cr 0.84205 0.38349 0.88444 1.00000
  Ga1 Ga 0.51990 0.37001 0.54230 1.00000
  Ga2 Ga 0.83969 0.91883 0.35377 1.00000
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