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Na(CaSn)2

Alexandria ALEX

Alex-ID: agm012709397 · Space group: Immm (#71)

Basic Information

Formula
Na(CaSn)2
Alex-ID
agm012709397
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.60
ų
Cell a
6.2077
Å
Cell b
6.2077
Å
Cell c
6.2077
Å
α angle
133.74
°
β angle
111.82
°
γ angle
86.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CaSn)2
Na
1.00 · 20.0%
Ca
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-15.8002
eV
Raw total energy
-15.8002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Na15Sn4 CaSn Ca2Sn

Computed at

2025-04-16 16:25:09

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: agm012709397).

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 agm012709397
data_agm012709397
_cell_length_a     6.20775
_cell_length_b     6.20775
_cell_length_c     6.20775
_cell_angle_alpha  133.73941
_cell_angle_beta   111.81713
_cell_angle_gamma  86.38654
_cell_volume       153.60453
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.29557 0.29557 0.00000 1.00000
  Ca2 Ca 0.70443 0.70443 0.00000 1.00000
  Sn1 Sn 0.70858 0.00000 0.70858 1.00000
  Sn2 Sn 0.29142 0.00000 0.29142 1.00000
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