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SrCa2MoO6

Alexandria ALEX

Alex-ID: agm004953045 · Space group: P2_1/c (#14)

Basic Information

Formula
SrCa2MoO6
Alex-ID
agm004953045
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
283.02
ų
Cell a
5.6411
Å
Cell b
6.0576
Å
Cell c
8.2833
Å
α angle
90.00
°
β angle
89.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2MoO6
Sr
2.00 · 10.0%
Ca
4.00 · 20.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-2.9052
eV/atom
Corrected total energy
-150.6514
eV
Raw total energy
-135.1620
eV

Electronic Structure

Indirect band gap
2.5033
eV
Direct band gap
2.7774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Sr2CaMoO6 Ca3MoO6

Computed at

2023-01-14 19:44:15.373794

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: agm004953045).

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 agm004953045
data_agm004953045
_cell_length_a     5.64112
_cell_length_b     6.05755
_cell_length_c     8.28331
_cell_angle_alpha  90.00000
_cell_angle_beta   89.20306
_cell_angle_gamma  90.00000
_cell_volume       283.02458
_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 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00887 0.95288 0.27265 1.00000
  Ca2 Ca 0.50887 0.54712 0.77265 1.00000
  Ca3 Ca 0.99113 0.04712 0.72735 1.00000
  Ca4 Ca 0.49113 0.45288 0.22735 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.29200 0.65886 0.03644 1.00000
  O2 O 0.79200 0.84114 0.53644 1.00000
  O3 O 0.70800 0.34114 0.96356 1.00000
  O4 O 0.20800 0.15886 0.46356 1.00000
  O5 O 0.34861 0.73675 0.40518 1.00000
  O6 O 0.84861 0.76325 0.90518 1.00000
  O7 O 0.65139 0.26325 0.59482 1.00000
  O8 O 0.15139 0.23675 0.09482 1.00000
  O9 O 0.87779 0.58900 0.21418 1.00000
  O10 O 0.37779 0.91100 0.71418 1.00000
  O11 O 0.12221 0.41100 0.78582 1.00000
  O12 O 0.62221 0.08900 0.28582 1.00000
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