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Ac5NdSn6

Alexandria ALEX

Alex-ID: agm003676412 · Space group: Immm (#71)

Basic Information

Formula
Ac5NdSn6
Alex-ID
agm003676412
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
399.32
ų
Cell a
6.1140
Å
Cell b
9.4841
Å
Cell c
10.1567
Å
α angle
62.17
°
β angle
72.56
°
γ angle
50.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5NdSn6
Ac
5.00 · 41.7%
Nd
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.6132
eV/atom
Corrected total energy
-56.6905
eV
Raw total energy
-56.6905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.6834
Total magnetisation
0.3219
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac2Nd3Sn4 Ac3Sn4 AcSn

Computed at

2022-04-10 04:03:53.628502

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: agm003676412).

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 agm003676412
data_agm003676412
_cell_length_a     6.11405
_cell_length_b     9.48411
_cell_length_c     10.15674
_cell_angle_alpha  62.16754
_cell_angle_beta   72.55850
_cell_angle_gamma  50.06050
_cell_volume       399.32430
_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 0.18145 0.63710 1.00000
  Ac2 Ac 0.00000 0.34648 0.30704 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 1.00000 0.65352 0.69296 1.00000
  Ac5 Ac 0.50000 0.81855 0.36290 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.77921 0.05763 0.32633 1.00000
  Sn2 Sn 0.22079 0.61604 0.32633 1.00000
  Sn3 Sn 0.29342 0.20707 0.00000 1.00000
  Sn4 Sn 0.70658 0.79293 1.00000 1.00000
  Sn5 Sn 0.77921 0.38396 0.67367 1.00000
  Sn6 Sn 0.22079 0.94237 0.67367 1.00000
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