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NaCa5Sn3

Alexandria ALEX

Alex-ID: agm003567397 · Space group: P6_3/mcm (#193)

Basic Information

Formula
NaCa5Sn3
Alex-ID
agm003567397
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
541.85
ų
Cell a
7.0115
Å
Cell b
9.4467
Å
Cell c
9.4464
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa5Sn3
Na
2.00 · 11.1%
Ca
10.00 · 55.6%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-56.8690
eV
Raw total energy
-56.8690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Na15Sn4 CaSn Ca2Sn

Computed at

2022-03-25 01:50:19.167454

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: agm003567397).

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 agm003567397
data_agm003567397
_cell_length_a     7.01146
_cell_length_b     9.44666
_cell_length_c     9.44639
_cell_angle_alpha  120.00094
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.85037
_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 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.66666 0.33333 1.00000
  Ca2 Ca 0.50000 0.33334 0.66667 1.00000
  Ca3 Ca 0.00000 0.33334 0.66667 1.00000
  Ca4 Ca 0.50000 0.66666 0.33333 1.00000
  Ca5 Ca 0.75000 0.68587 0.68587 1.00000
  Ca6 Ca 0.75000 0.00000 0.31413 1.00000
  Ca7 Ca 0.75000 0.31408 1.00000 1.00000
  Ca8 Ca 0.25000 0.31413 0.31413 1.00000
  Ca9 Ca 0.25000 1.00000 0.68587 1.00000
  Ca10 Ca 0.25000 0.68592 0.00000 1.00000
  Sn1 Sn 0.75000 0.35160 0.35160 1.00000
  Sn2 Sn 0.75000 0.00000 0.64840 1.00000
  Sn3 Sn 0.75000 0.64836 0.00000 1.00000
  Sn4 Sn 0.25000 0.64840 0.64840 1.00000
  Sn5 Sn 0.25000 1.00000 0.35160 1.00000
  Sn6 Sn 0.25000 0.35164 1.00000 1.00000
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