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Ac5NdIn6

Alexandria ALEX

Alex-ID: agm006115863 · Space group: C2/m (#12)

Basic Information

Formula
Ac5NdIn6
Alex-ID
agm006115863
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.88
ų
Cell a
5.9134
Å
Cell b
7.7559
Å
Cell c
9.7360
Å
α angle
66.53
°
β angle
79.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5NdIn6
Ac
5.00 · 41.7%
Nd
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-46.8232
eV
Raw total energy
-46.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.3692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_71_spg12

Decomposition

NdIn AcIn

Computed at

2023-08-28 22:35:03.650896

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: agm006115863).

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 agm006115863
data_agm006115863
_cell_length_a     5.91342
_cell_length_b     7.75592
_cell_length_c     9.73600
_cell_angle_alpha  66.52723
_cell_angle_beta   79.80412
_cell_angle_gamma  89.99971
_cell_volume       401.88212
_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 0.68857 0.17498 0.65001 1.00000
  Ac2 Ac 0.32974 0.33798 0.32404 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.67026 0.66202 0.67596 1.00000
  Ac5 Ac 0.31143 0.82502 0.34999 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.82052 0.60546 0.32037 1.00000
  In2 In 0.82055 0.07417 0.32035 1.00000
  In3 In 0.49997 0.77762 1.00000 1.00000
  In4 In 0.50003 0.22238 0.00000 1.00000
  In5 In 0.17945 0.92583 0.67965 1.00000
  In6 In 0.17948 0.39454 0.67963 1.00000
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