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Ac8MgIn2

Alexandria ALEX

Alex-ID: agm005992023 · Space group: Immm (#71)

Basic Information

Formula
Ac8MgIn2
Alex-ID
agm005992023
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
435.43
ų
Cell a
5.5620
Å
Cell b
9.6849
Å
Cell c
9.8247
Å
α angle
119.53
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8MgIn2
Ac
8.00 · 72.7%
Mg
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.0863
eV/atom
Corrected total energy
-40.9507
eV
Raw total energy
-40.9507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
12.8409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

AcMgIn Ac5In3 Ac

Computed at

2023-09-27 03:30:14

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: agm005992023).

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 agm005992023
data_agm005992023
_cell_length_a     5.56195
_cell_length_b     9.68488
_cell_length_c     9.82468
_cell_angle_alpha  119.53010
_cell_angle_beta   106.44294
_cell_angle_gamma  90.00000
_cell_volume       435.42858
_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 0.65984 0.88128 0.31967 1.00000
  Ac2 Ac 0.34016 0.56162 0.68033 1.00000
  Ac3 Ac 0.14404 0.14405 0.28808 1.00000
  Ac4 Ac 0.00000 0.31869 0.00000 1.00000
  Ac5 Ac 0.85596 0.85595 0.71192 1.00000
  Ac6 Ac 0.65984 0.43838 0.31967 1.00000
  Ac7 Ac 0.34016 0.11872 0.68033 1.00000
  Ac8 Ac 1.00000 0.68131 0.99999 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  In1 In 0.19406 0.69405 0.38811 1.00000
  In2 In 0.80594 0.30595 0.61189 1.00000
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