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CaSmMn2O6

Alexandria ALEX

Alex-ID: agm011337705 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CaSmMn2O6
Alex-ID
agm011337705
Elements
4
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
114.27
ų
Cell a
5.4608
Å
Cell b
5.4608
Å
Cell c
5.4129
Å
α angle
60.00
°
β angle
60.00
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmMn2O6
Ca
1.00 · 10.0%
Sm
1.00 · 10.0%
Mn
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-2.7446
eV/atom
Corrected total energy
-82.2598
eV
Raw total energy
-74.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0847
eV
DOS at Fermi level
1.4284
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_289_spg1

Decomposition

Ca6MnO8 CaSm2Mn3O9 Ca2Mn3O8

Computed at

2024-10-01 13:07:39.794870

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: agm011337705).

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 agm011337705
data_agm011337705
_cell_length_a     5.46078
_cell_length_b     5.46078
_cell_length_c     5.41286
_cell_angle_alpha  60.00160
_cell_angle_beta   60.00160
_cell_angle_gamma  89.87353
_cell_volume       114.26617
_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 0.23789 0.23789 0.51128 1.00000
  Sm1 Sm 0.76578 0.76578 0.48424 1.00000
  Mn1 Mn 0.50065 1.00000 0.99979 1.00000
  Mn2 Mn 1.00000 0.50065 0.99979 1.00000
  O1 O 0.19825 0.79737 0.00458 1.00000
  O2 O 0.79926 0.19575 0.50010 1.00000
  O3 O 0.34171 0.34171 0.90778 1.00000
  O4 O 0.66386 0.66386 0.08817 1.00000
  O5 O 0.19575 0.79926 0.50010 1.00000
  O6 O 0.79737 0.19825 0.00458 1.00000
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