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AcNd5Sn6

Alexandria ALEX

Alex-ID: agm003676413 · Space group: C2/m (#12)

Basic Information

Formula
AcNd5Sn6
Alex-ID
agm003676413
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.45
ų
Cell a
8.5207
Å
Cell b
6.4913
Å
Cell c
8.6901
Å
α angle
68.07
°
β angle
78.85
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd5Sn6
Ac
1.00 · 8.3%
Nd
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.6179
eV/atom
Corrected total energy
-59.4017
eV
Raw total energy
-59.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
12.5023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Ac3Sn4 Ac2Nd3Sn4 NdSn

Computed at

2022-04-10 04:06:50.957560

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: agm003676413).

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 agm003676413
data_agm003676413
_cell_length_a     8.52071
_cell_length_b     6.49131
_cell_length_c     8.69006
_cell_angle_alpha  68.06898
_cell_angle_beta   78.84980
_cell_angle_gamma  58.81726
_cell_volume       381.45008
_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 0.50000 0.15096 0.69808 1.00000
  Nd2 Nd 0.00000 0.32211 0.35577 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.67789 0.64423 1.00000
  Nd5 Nd 0.50000 0.84904 0.30192 1.00000
  Sn1 Sn 0.71918 0.12313 0.34471 1.00000
  Sn2 Sn 0.28082 0.53216 0.34471 1.00000
  Sn3 Sn 0.21981 0.30131 1.00000 1.00000
  Sn4 Sn 0.78019 0.69869 0.00000 1.00000
  Sn5 Sn 0.71918 0.46784 0.65529 1.00000
  Sn6 Sn 0.28082 0.87687 0.65529 1.00000
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