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Ca3Tb2Sn3

Alexandria ALEX

Alex-ID: agm009769949 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3Tb2Sn3
Alex-ID
agm009769949
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
498.20
ų
Cell a
9.1027
Å
Cell b
9.1027
Å
Cell c
6.9428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb2Sn3
Ca
6.00 · 37.5%
Tb
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.6810
eV/atom
Corrected total energy
-65.4550
eV
Raw total energy
-65.4550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1395
eV
DOS at Fermi level
4.3039
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Ca2Sn Tb5Sn3 Tb5Sn4

Computed at

2024-03-23 16:46:16.925814

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: agm009769949).

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 agm009769949
data_agm009769949
_cell_length_a     9.10265
_cell_length_b     9.10265
_cell_length_c     6.94283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       498.19988
_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 0.73740 0.25000 1.00000
  Ca2 Ca 0.26260 0.26260 0.25000 1.00000
  Ca3 Ca 0.73740 0.00000 0.25000 1.00000
  Ca4 Ca 0.00000 0.26260 0.75000 1.00000
  Ca5 Ca 0.73740 0.73740 0.75000 1.00000
  Ca6 Ca 0.26260 0.00000 0.75000 1.00000
  Tb1 Tb 0.33333 0.66667 0.00000 1.00000
  Tb2 Tb 0.66667 0.33333 0.50000 1.00000
  Tb3 Tb 0.66667 0.33333 0.00000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Sn1 Sn 0.00000 0.38906 0.25000 1.00000
  Sn2 Sn 0.61094 0.61094 0.25000 1.00000
  Sn3 Sn 0.38906 0.00000 0.25000 1.00000
  Sn4 Sn 0.00000 0.61094 0.75000 1.00000
  Sn5 Sn 0.38906 0.38906 0.75000 1.00000
  Sn6 Sn 0.61094 0.00000 0.75000 1.00000
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