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AcNd5In6

Alexandria ALEX

Alex-ID: agm006115857 · Space group: Immm (#71)

Basic Information

Formula
AcNd5In6
Alex-ID
agm006115857
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.97
ų
Cell a
5.5525
Å
Cell b
7.7835
Å
Cell c
9.5877
Å
α angle
113.95
°
β angle
106.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd5In6
Ac
1.00 · 8.3%
Nd
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-50.0617
eV
Raw total energy
-50.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.7719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

NdIn AcIn

Computed at

2023-08-28 19:48:56.409517

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: agm006115857).

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 agm006115857
data_agm006115857
_cell_length_a     5.55254
_cell_length_b     7.78346
_cell_length_c     9.58774
_cell_angle_alpha  113.94694
_cell_angle_beta   106.49117
_cell_angle_gamma  89.99896
_cell_volume       359.96567
_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
  Nd1 Nd 0.66065 0.16071 0.32144 1.00000
  Nd2 Nd 0.32973 0.32988 0.65977 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.67027 0.67012 0.34023 1.00000
  Nd5 Nd 0.33935 0.83929 0.67856 1.00000
  In1 In 0.82922 0.57007 0.65836 1.00000
  In2 In 0.82925 0.08829 0.65838 1.00000
  In3 In 0.49997 0.73148 0.99999 1.00000
  In4 In 0.50003 0.26852 0.00001 1.00000
  In5 In 0.17075 0.91171 0.34162 1.00000
  In6 In 0.17078 0.42993 0.34164 1.00000
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