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Ac2MgIn6

Alexandria ALEX

Alex-ID: agm005666609 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ac2MgIn6
Alex-ID
agm005666609
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
262.14
ų
Cell a
7.2065
Å
Cell b
7.2065
Å
Cell c
7.1798
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MgIn6
Ac
2.00 · 22.2%
Mg
1.00 · 11.1%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-29.3145
eV
Raw total energy
-29.3145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1769
eV
DOS at Fermi level
6.9507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Ac2MgIn6

Computed at

2023-07-08 16:20:43.716370

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: agm005666609).

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 agm005666609
data_agm005666609
_cell_length_a     7.20651
_cell_length_b     7.20651
_cell_length_c     7.17984
_cell_angle_alpha  59.70157
_cell_angle_beta   59.70156
_cell_angle_gamma  59.83621
_cell_volume       262.14398
_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
  Ac1 Ac 0.25029 0.25029 0.24697 1.00000
  Ac2 Ac 0.74971 0.74971 0.75303 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  In1 In 0.21625 0.21625 0.78159 1.00000
  In2 In 0.21525 0.78317 0.21721 1.00000
  In3 In 0.78475 0.21683 0.78279 1.00000
  In4 In 0.78317 0.21525 0.21721 1.00000
  In5 In 0.21683 0.78475 0.78279 1.00000
  In6 In 0.78375 0.78375 0.21841 1.00000
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