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Sr3CaMn2(MoO6)2

Alexandria ALEX

Alex-ID: agm010795264 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sr3CaMn2(MoO6)2
Alex-ID
agm010795264
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
268.59
ų
Cell a
9.9651
Å
Cell b
9.9651
Å
Cell c
9.9651
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaMn2(MoO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Mn
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-2.6288
eV/atom
Corrected total energy
-159.1460
eV
Raw total energy
-140.2948
eV

Electronic Structure

Indirect band gap
0.8563
eV
Direct band gap
0.8950
eV
DOS at Fermi level
-0.0359
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Sr2MnMoO6 MnO Ca3MoO6 SrMoO4

Computed at

2024-05-10 08:02:37.802652

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: agm010795264).

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 agm010795264
data_agm010795264
_cell_length_a     9.96511
_cell_length_b     9.96511
_cell_length_c     9.96511
_cell_angle_alpha  33.50666
_cell_angle_beta   33.50666
_cell_angle_gamma  33.50666
_cell_volume       268.58687
_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
  Sr1 Sr 0.11968 0.11968 0.11968 1.00000
  Sr2 Sr 0.87341 0.87341 0.87341 1.00000
  Sr3 Sr 0.36841 0.36841 0.36841 1.00000
  Ca1 Ca 0.61129 0.61129 0.61129 1.00000
  Mn1 Mn 0.24892 0.24892 0.24892 1.00000
  Mn2 Mn 0.74766 0.74766 0.74766 1.00000
  Mo1 Mo 0.99982 0.99982 0.99982 1.00000
  Mo2 Mo 0.49884 0.49884 0.49884 1.00000
  O1 O 0.64027 0.12269 0.12269 1.00000
  O2 O 0.13852 0.62526 0.62526 1.00000
  O3 O 0.12269 0.12269 0.64027 1.00000
  O4 O 0.62526 0.62526 0.13852 1.00000
  O5 O 0.38897 0.85206 0.38897 1.00000
  O6 O 0.88675 0.35356 0.88675 1.00000
  O7 O 0.38897 0.38897 0.85206 1.00000
  O8 O 0.88675 0.88675 0.35356 1.00000
  O9 O 0.12269 0.64027 0.12269 1.00000
  O10 O 0.62526 0.13852 0.62526 1.00000
  O11 O 0.85206 0.38897 0.38897 1.00000
  O12 O 0.35356 0.88675 0.88675 1.00000
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