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Mn8Ga5

Alexandria ALEX

Alex-ID: agm005262035 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Mn8Ga5
Alex-ID
agm005262035
Elements
2
Sites
26
Space group
I-43m (#217)
Crystal system
cubic
Volume
351.44
ų
Cell a
7.7000
Å
Cell b
7.7000
Å
Cell c
7.7000
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Ga5
Mn
16.00 · 61.5%
Ga
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
0.1004
eV/atom
Corrected total energy
-174.3960
eV
Raw total energy
-174.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4535
Total magnetisation
41.9896
μB

Additional Information

Prototype ID

A5B8_2_spg160

Decomposition

MnGa Mn

Computed at

2023-05-10 14:45:46.184014

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: agm005262035).

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 agm005262035
data_agm005262035
_cell_length_a     7.69999
_cell_length_b     7.69999
_cell_length_c     7.69999
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       351.43813
_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 0.20532 1.00000
  Mn2 Mn 0.20532 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.20532 0.00000 1.00000
  Mn4 Mn 0.79468 0.79468 0.79468 1.00000
  Mn5 Mn 0.72000 0.00000 0.34654 1.00000
  Mn6 Mn 0.28000 0.28000 0.62654 1.00000
  Mn7 Mn 0.00000 0.72000 0.34654 1.00000
  Mn8 Mn 0.34654 0.00000 0.72000 1.00000
  Mn9 Mn 0.34654 0.72000 0.00000 1.00000
  Mn10 Mn 0.62654 0.28000 0.28000 1.00000
  Mn11 Mn 0.28000 0.62654 0.28000 1.00000
  Mn12 Mn 0.72000 0.34654 0.00000 1.00000
  Mn13 Mn 0.00000 0.34654 0.72000 1.00000
  Mn14 Mn 0.65346 0.37346 0.65346 1.00000
  Mn15 Mn 0.65346 0.65346 0.37346 1.00000
  Mn16 Mn 0.37346 0.65346 0.65346 1.00000
  Ga1 Ga 0.00000 0.00000 0.64453 1.00000
  Ga2 Ga 0.64453 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.64453 0.00000 1.00000
  Ga4 Ga 0.35547 0.35547 0.35547 1.00000
  Ga5 Ga 0.64495 0.64495 0.00000 1.00000
  Ga6 Ga 0.00000 0.35505 0.35505 1.00000
  Ga7 Ga 0.35505 0.00000 0.35505 1.00000
  Ga8 Ga 0.35505 0.35505 0.00000 1.00000
  Ga9 Ga 0.00000 0.64495 0.64495 1.00000
  Ga10 Ga 0.64495 0.00000 0.64495 1.00000
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