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AcMg2In9

Alexandria ALEX

Alex-ID: agm047554166 · Space group: P6/mmm (#191)

Basic Information

Formula
AcMg2In9
Alex-ID
agm047554166
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
325.06
ų
Cell a
10.2503
Å
Cell b
10.2503
Å
Cell c
3.5506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2In9
Ac
1.00 · 8.3%
Mg
2.00 · 16.7%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-32.9619
eV
Raw total energy
-32.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.7625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

MgIn6 Mg4In3 AcIn3

Computed at

2025-05-20 05:19:13

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: agm047554166).

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 agm047554166
data_agm047554166
_cell_length_a     10.25026
_cell_length_b     10.25026
_cell_length_c     3.55060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.38497
_cell_volume       325.05749
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66700 0.33300 0.00000 1.00000
  Mg2 Mg 0.33300 0.66700 0.00000 1.00000
  In1 In 0.36431 0.18181 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.81819 0.63569 0.50000 1.00000
  In5 In 0.63569 0.81819 0.50000 1.00000
  In6 In 0.18250 0.81750 0.50000 1.00000
  In7 In 0.18181 0.36431 0.50000 1.00000
  In8 In 0.50000 0.00000 0.00000 1.00000
  In9 In 0.81750 0.18250 0.50000 1.00000
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