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Ac5Mg2In5

Alexandria ALEX

Alex-ID: agm005661364 · Space group: Immm (#71)

Basic Information

Formula
Ac5Mg2In5
Alex-ID
agm005661364
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.71
ų
Cell a
5.1646
Å
Cell b
9.3227
Å
Cell c
9.3226
Å
α angle
69.89
°
β angle
73.92
°
γ angle
73.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Mg2In5
Ac
5.00 · 41.7%
Mg
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.3481
eV/atom
Corrected total energy
-41.7567
eV
Raw total energy
-41.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.6572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

AcMgIn AcIn

Computed at

2023-06-19 04:24:24.831190

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: agm005661364).

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 agm005661364
data_agm005661364
_cell_length_a     5.16458
_cell_length_b     9.32267
_cell_length_c     9.32264
_cell_angle_alpha  69.89059
_cell_angle_beta   73.91929
_cell_angle_gamma  73.91935
_cell_volume       396.70513
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.35650 0.33242 0.95459 1.00000
  Ac3 Ac 0.35659 0.95432 0.33251 1.00000
  Ac4 Ac 0.64341 0.04568 0.66749 1.00000
  Ac5 Ac 0.64350 0.66758 0.04541 1.00000
  Mg1 Mg 0.84264 0.65747 0.65725 1.00000
  Mg2 Mg 0.15736 0.34253 0.34275 1.00000
  In1 In 0.00012 0.70812 0.29163 1.00000
  In2 In 0.23923 0.76079 0.76076 1.00000
  In3 In 0.76077 0.23921 0.23924 1.00000
  In4 In 0.99988 0.29188 0.70837 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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