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Mg11In9Ni4

Alexandria ALEX

Alex-ID: agm005730852 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg11In9Ni4
Alex-ID
agm005730852
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
494.36
ų
Cell a
3.9812
Å
Cell b
11.6240
Å
Cell c
11.6240
Å
α angle
113.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg11In9Ni4
Mg
11.00 · 45.8%
In
9.00 · 37.5%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-68.1757
eV
Raw total energy
-68.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Mg2Ni MgInNi Mg4In3

Computed at

2023-07-11 01:36:19.836346

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: agm005730852).

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 agm005730852
data_agm005730852
_cell_length_a     3.98122
_cell_length_b     11.62403
_cell_length_c     11.62403
_cell_angle_alpha  113.22104
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.35777
_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
  Mg1 Mg 0.00000 0.58204 0.90713 1.00000
  Mg2 Mg 0.00000 0.41796 0.09287 1.00000
  Mg3 Mg 0.00000 0.90713 0.58204 1.00000
  Mg4 Mg 0.00000 0.09287 0.41796 1.00000
  Mg5 Mg 0.00000 0.62538 0.37462 1.00000
  Mg6 Mg 0.00000 0.37462 0.62538 1.00000
  Mg7 Mg 0.00000 0.83507 0.16493 1.00000
  Mg8 Mg 0.00000 0.16493 0.83507 1.00000
  Mg9 Mg 0.00000 0.00000 0.00000 1.00000
  Mg10 Mg 0.00000 0.68903 0.68903 1.00000
  Mg11 Mg 0.00000 0.31097 0.31097 1.00000
  In1 In 0.50000 0.61975 0.14346 1.00000
  In2 In 0.50000 0.38025 0.85654 1.00000
  In3 In 0.50000 0.14346 0.61975 1.00000
  In4 In 0.50000 0.85654 0.38025 1.00000
  In5 In 0.50000 0.77936 0.93654 1.00000
  In6 In 0.50000 0.22064 0.06346 1.00000
  In7 In 0.50000 0.93654 0.77936 1.00000
  In8 In 0.50000 0.06346 0.22064 1.00000
  In9 In 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.54819 0.74185 1.00000
  Ni2 Ni 0.50000 0.45181 0.25815 1.00000
  Ni3 Ni 0.50000 0.74185 0.54819 1.00000
  Ni4 Ni 0.50000 0.25815 0.45181 1.00000
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