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Ca(Nd3Sn2)2

Alexandria ALEX

Alex-ID: agm003661690 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Nd3Sn2)2
Alex-ID
agm003661690
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
399.32
ų
Cell a
8.3308
Å
Cell b
8.3308
Å
Cell c
8.3308
Å
α angle
87.47
°
β angle
121.47
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd3Sn2)2
Ca
1.00 · 9.1%
Nd
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2926
eV/atom
Formation energy
-0.3810
eV/atom
Corrected total energy
-50.8389
eV
Raw total energy
-50.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.8000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Nd5Sn3 Ca2Sn Nd

Computed at

2022-04-08 10:39:29.098042

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: agm003661690).

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 agm003661690
data_agm003661690
_cell_length_a     8.33080
_cell_length_b     8.33080
_cell_length_c     8.33080
_cell_angle_alpha  87.46949
_cell_angle_beta   121.47159
_cell_angle_gamma  121.47159
_cell_volume       399.31571
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.82328 0.50783 1.00000
  Nd2 Nd 0.00000 0.50783 0.82328 1.00000
  Nd3 Nd 0.68455 0.17672 0.17672 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.31545 0.49217 0.49217 1.00000
  Nd6 Nd 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17601 0.62487 1.00000
  Sn2 Sn 0.55113 0.37513 0.37513 1.00000
  Sn3 Sn 1.00000 0.62487 0.17601 1.00000
  Sn4 Sn 0.44887 0.82399 0.82399 1.00000
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