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Ac2Mg2In

Alexandria ALEX

Alex-ID: agm003403632 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Mg2In
Alex-ID
agm003403632
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.90
ų
Cell a
5.3610
Å
Cell b
6.5972
Å
Cell c
10.6567
Å
α angle
95.47
°
β angle
75.43
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg2In
Ac
4.00 · 40.0%
Mg
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-30.2127
eV
Raw total energy
-30.2127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
8.6532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1019_spg12

Decomposition

AcMgIn AcMg2 Ac

Computed at

2022-02-11 03:35:52.239900

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: agm003403632).

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 agm003403632
data_agm003403632
_cell_length_a     5.36103
_cell_length_b     6.59724
_cell_length_c     10.65674
_cell_angle_alpha  95.46979
_cell_angle_beta   75.43181
_cell_angle_gamma  66.02688
_cell_volume       324.90116
_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 0.69716 0.25665 0.34904 1.00000
  Ac2 Ac 0.89460 0.28245 0.92836 1.00000
  Ac3 Ac 0.30284 0.74335 0.65096 1.00000
  Ac4 Ac 0.10540 0.71755 0.07164 1.00000
  Mg1 Mg 0.05622 0.30775 0.57982 1.00000
  Mg2 Mg 0.64292 0.84926 0.86490 1.00000
  Mg3 Mg 0.94378 0.69225 0.42018 1.00000
  Mg4 Mg 0.35708 0.15074 0.13510 1.00000
  In1 In 0.57286 0.16883 0.68545 1.00000
  In2 In 0.42714 0.83117 0.31455 1.00000
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