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NaAc6In5

Alexandria ALEX

Alex-ID: agm006109727 · Space group: Immm (#71)

Basic Information

Formula
NaAc6In5
Alex-ID
agm006109727
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
421.20
ų
Cell a
5.8347
Å
Cell b
10.1227
Å
Cell c
10.1227
Å
α angle
120.25
°
β angle
106.75
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc6In5
Na
1.00 · 8.3%
Ac
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.3258
eV/atom
Corrected total energy
-43.7275
eV
Raw total energy
-43.7275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.6488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac5In3 AcIn Na

Computed at

2023-09-17 20:35:56.040565

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: agm006109727).

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 agm006109727
data_agm006109727
_cell_length_a     5.83473
_cell_length_b     10.12267
_cell_length_c     10.12267
_cell_angle_alpha  120.25143
_cell_angle_beta   106.75242
_cell_angle_gamma  106.75247
_cell_volume       421.20241
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.25396 0.08299 0.42522 1.00000
  Ac2 Ac 0.74604 0.57478 0.91701 1.00000
  Ac3 Ac 0.76083 0.26101 0.26101 1.00000
  Ac4 Ac 0.23917 0.73899 0.73899 1.00000
  Ac5 Ac 0.25396 0.42522 0.08299 1.00000
  Ac6 Ac 0.74604 0.91701 0.57478 1.00000
  In1 In 0.50000 0.15653 0.84347 1.00000
  In2 In 0.00000 0.33345 0.66655 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66655 0.33345 1.00000
  In5 In 0.50000 0.84347 0.15653 1.00000
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