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SrCa3Sc2(MoO6)2

Alexandria ALEX

Alex-ID: agm010757243 · Space group: P1 (#1)

Basic Information

Formula
SrCa3Sc2(MoO6)2
Alex-ID
agm010757243
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.91
ų
Cell a
5.6369
Å
Cell b
5.6740
Å
Cell c
9.7424
Å
α angle
89.98
°
β angle
105.55
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Sc2(MoO6)2
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
Sc
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-3.1407
eV/atom
Corrected total energy
-164.3339
eV
Raw total energy
-148.8444
eV

Electronic Structure

Indirect band gap
1.1446
eV
Direct band gap
1.1727
eV
DOS at Fermi level
-0.0033
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ca2ScMoO6 Sr2ScMoO6

Computed at

2024-10-24 16:39:51.475742

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: agm010757243).

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 agm010757243
data_agm010757243
_cell_length_a     5.63687
_cell_length_b     5.67395
_cell_length_c     9.74238
_cell_angle_alpha  89.97988
_cell_angle_beta   105.54556
_cell_angle_gamma  120.24610
_cell_volume       255.91304
_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 0.24998 0.61134 0.87480 1.00000
  Ca1 Ca 0.74933 0.40160 0.12535 1.00000
  Ca2 Ca 0.75234 0.90105 0.62354 1.00000
  Ca3 Ca 0.24932 0.09929 0.37565 1.00000
  Sc1 Sc 0.99891 0.99915 0.00227 1.00000
  Sc2 Sc 0.00009 0.49894 0.49815 1.00000
  Mo1 Mo 0.49955 0.74933 0.25174 1.00000
  Mo2 Mo 0.50090 0.24897 0.74796 1.00000
  O1 O 0.31343 0.40343 0.10466 1.00000
  O2 O 0.31204 0.90820 0.59759 1.00000
  O3 O 0.68281 0.09105 0.40184 1.00000
  O4 O 0.70957 0.58910 0.90415 1.00000
  O5 O 0.26487 0.52807 0.36940 1.00000
  O6 O 0.26119 0.05315 0.86774 1.00000
  O7 O 0.72997 0.96924 0.13053 1.00000
  O8 O 0.74300 0.47367 0.63294 1.00000
  O9 O 0.80986 0.66285 0.34499 1.00000
  O10 O 0.78534 0.13432 0.84273 1.00000
  O11 O 0.19255 0.83940 0.15669 1.00000
  O12 O 0.19496 0.33787 0.64730 1.00000
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