Navigation

HEAS Data Platform · Materials Science Database

CaSmMnSnO6

Alexandria ALEX

Alex-ID: agm005238710 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaSmMnSnO6
Alex-ID
agm005238710
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
251.28
ų
Cell a
5.8597
Å
Cell b
5.5185
Å
Cell c
9.4934
Å
α angle
54.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmMnSnO6
Ca
2.00 · 10.0%
Sm
2.00 · 10.0%
Mn
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-2.7952
eV/atom
Corrected total energy
-155.1979
eV
Raw total energy
-143.4087
eV

Electronic Structure

Indirect band gap
0.8427
eV
Direct band gap
0.8868
eV
DOS at Fermi level
-0.0172
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

SmMnO3 Ca2SnO4 Sm2Sn2O7 CaMn2O4

Computed at

2023-05-08 10:06:48.157595

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: agm005238710).

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 agm005238710
data_agm005238710
_cell_length_a     5.85972
_cell_length_b     5.51854
_cell_length_c     9.49342
_cell_angle_alpha  54.93653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.27609
_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 0.19076 0.76522 0.74743 1.00000
  Ca2 Ca 0.80924 0.76522 0.24743 1.00000
  Sm1 Sm 0.67834 0.22983 0.75182 1.00000
  Sm2 Sm 0.32166 0.22983 0.25182 1.00000
  Mn1 Mn 0.24570 0.49715 0.50036 1.00000
  Mn2 Mn 0.75430 0.49715 0.00036 1.00000
  Sn1 Sn 0.24121 0.99908 0.99911 1.00000
  Sn2 Sn 0.75879 0.99908 0.49911 1.00000
  O1 O 0.21285 0.63059 0.25881 1.00000
  O2 O 0.93475 0.24403 0.55898 1.00000
  O3 O 0.93471 0.85338 0.94970 1.00000
  O4 O 0.44666 0.15708 0.54908 1.00000
  O5 O 0.44011 0.76248 0.94400 1.00000
  O6 O 0.71442 0.36116 0.24071 1.00000
  O7 O 0.78715 0.63059 0.75881 1.00000
  O8 O 0.06525 0.24403 0.05898 1.00000
  O9 O 0.06529 0.85338 0.44970 1.00000
  O10 O 0.55334 0.15708 0.04908 1.00000
  O11 O 0.55989 0.76248 0.44400 1.00000
  O12 O 0.28558 0.36116 0.74071 1.00000
Get direct link