Navigation

HEAS Data Platform · Materials Science Database

Ca4LaSn15

Alexandria ALEX

Alex-ID: agm054288554 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca4LaSn15
Alex-ID
agm054288554
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
543.02
ų
Cell a
4.8092
Å
Cell b
4.8092
Å
Cell c
23.4784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4LaSn15
Ca
4.00 · 20.0%
La
1.00 · 5.0%
Sn
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-81.3758
eV
Raw total energy
-81.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

CaLaSn6 CaSn3

Computed at

2025-01-20 13:13:03

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: agm054288554).

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 agm054288554
data_agm054288554
_cell_length_a     4.80923
_cell_length_b     4.80923
_cell_length_c     23.47840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.02471
_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 0.50000 0.50000 0.20084 1.00000
  Ca2 Ca 0.50000 0.50000 0.40048 1.00000
  Ca3 Ca 0.50000 0.50000 0.59952 1.00000
  Ca4 Ca 0.50000 0.50000 0.79916 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.20119 1.00000
  Sn3 Sn 0.00000 0.00000 0.40017 1.00000
  Sn4 Sn 0.00000 0.00000 0.59983 1.00000
  Sn5 Sn 0.00000 0.00000 0.79881 1.00000
  Sn6 Sn 0.00000 0.50000 0.10281 1.00000
  Sn7 Sn 0.00000 0.50000 0.30110 1.00000
  Sn8 Sn 0.00000 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.50000 0.69890 1.00000
  Sn10 Sn 0.00000 0.50000 0.89719 1.00000
  Sn11 Sn 0.50000 0.00000 0.10281 1.00000
  Sn12 Sn 0.50000 0.00000 0.30110 1.00000
  Sn13 Sn 0.50000 0.00000 0.50000 1.00000
  Sn14 Sn 0.50000 0.00000 0.69890 1.00000
  Sn15 Sn 0.50000 0.00000 0.89719 1.00000
Get direct link