Navigation

HEAS Data Platform · Materials Science Database

Ca8Sn2P

Alexandria ALEX

Alex-ID: agm003528958 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Sn2P
Alex-ID
agm003528958
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.23
ų
Cell a
5.1675
Å
Cell b
7.0478
Å
Cell c
10.2033
Å
α angle
104.50
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Sn2P
Ca
8.00 · 72.7%
Sn
2.00 · 18.2%
P
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.5052
eV/atom
Corrected total energy
-34.9894
eV
Raw total energy
-34.9894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Ca5P3 Ca2Sn Ca

Computed at

2022-03-17 05:39:14.256771

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: agm003528958).

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 agm003528958
data_agm003528958
_cell_length_a     5.16751
_cell_length_b     7.04778
_cell_length_c     10.20329
_cell_angle_alpha  104.50327
_cell_angle_beta   104.66858
_cell_angle_gamma  90.00000
_cell_volume       347.23220
_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 0.40813 0.57835 0.81626 1.00000
  Ca2 Ca 0.64693 0.96389 0.29386 1.00000
  Ca3 Ca 0.78191 0.69953 0.56381 1.00000
  Ca4 Ca 0.97479 0.20931 0.94957 1.00000
  Ca5 Ca 0.21809 0.30047 0.43619 1.00000
  Ca6 Ca 0.35307 0.03611 0.70614 1.00000
  Ca7 Ca 0.59187 0.42165 0.18374 1.00000
  Ca8 Ca 0.02522 0.79069 0.05043 1.00000
  Sn1 Sn 0.81539 0.27096 0.63078 1.00000
  Sn2 Sn 0.18461 0.72904 0.36922 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
Get direct link