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Ac2Nd3Sn4

Alexandria ALEX

Alex-ID: agm005681767 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Nd3Sn4
Alex-ID
agm005681767
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
598.56
ų
Cell a
8.4206
Å
Cell b
8.6598
Å
Cell c
8.7037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd3Sn4
Ac
4.00 · 22.2%
Nd
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7755
eV/atom
Corrected total energy
-91.0498
eV
Raw total energy
-91.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2592
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Nd3Sn4

Computed at

2023-06-28 22:48:58.622533

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: agm005681767).

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 agm005681767
data_agm005681767
_cell_length_a     8.42063
_cell_length_b     8.65979
_cell_length_c     8.70366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.42168
_cell_volume       598.56318
_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 0.56768 0.19332 0.32377 1.00000
  Ac2 Ac 0.93232 0.80668 0.82377 1.00000
  Ac3 Ac 0.43232 0.80668 0.67623 1.00000
  Ac4 Ac 0.06768 0.19332 0.17623 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.74822 0.24834 0.82912 1.00000
  Nd4 Nd 0.75178 0.75166 0.32912 1.00000
  Nd5 Nd 0.25178 0.75166 0.17088 1.00000
  Nd6 Nd 0.24822 0.24834 0.67088 1.00000
  Sn1 Sn 0.85450 0.08242 0.53919 1.00000
  Sn2 Sn 0.64550 0.91758 0.03919 1.00000
  Sn3 Sn 0.14550 0.91758 0.46081 1.00000
  Sn4 Sn 0.35450 0.08242 0.96081 1.00000
  Sn5 Sn 0.86535 0.49283 0.13162 1.00000
  Sn6 Sn 0.63465 0.50717 0.63162 1.00000
  Sn7 Sn 0.13465 0.50717 0.86838 1.00000
  Sn8 Sn 0.36535 0.49283 0.36838 1.00000
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