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Sr2AlCu2MoO7

Alexandria ALEX

Alex-ID: agm005247490 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr2AlCu2MoO7
Alex-ID
agm005247490
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.22
ų
Cell a
12.3856
Å
Cell b
12.3856
Å
Cell c
5.3848
Å
α angle
77.70
°
β angle
77.70
°
γ angle
144.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlCu2MoO7
Sr
4.00 · 15.4%
Al
2.00 · 7.7%
Cu
4.00 · 15.4%
Mo
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
-2.1762
eV/atom
Corrected total energy
-178.5467
eV
Raw total energy
-161.6526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.1904
Total magnetisation
3.0293
μB

Additional Information

Prototype ID

ABC2D2E7_25_spg8

Decomposition

Sr4Al6MoO16 SrCuO2 SrMoO4 Cu

Computed at

2023-05-10 19:26:06.713228

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: agm005247490).

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 agm005247490
data_agm005247490
_cell_length_a     12.38565
_cell_length_b     12.38565
_cell_length_c     5.38482
_cell_angle_alpha  77.70092
_cell_angle_beta   77.70092
_cell_angle_gamma  144.32337
_cell_volume       346.21890
_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 0.83763 0.62235 0.03303 1.00000
  Sr2 Sr 0.16750 0.38743 0.97898 1.00000
  Sr3 Sr 0.38743 0.16750 0.97898 1.00000
  Sr4 Sr 0.62235 0.83763 0.03303 1.00000
  Al1 Al 0.49223 0.99072 0.03462 1.00000
  Al2 Al 0.99072 0.49223 0.03462 1.00000
  Cu1 Cu 0.94354 0.55340 0.52663 1.00000
  Cu2 Cu 0.04681 0.43671 0.53212 1.00000
  Cu3 Cu 0.43671 0.04681 0.53212 1.00000
  Cu4 Cu 0.55340 0.94354 0.52663 1.00000
  Mo1 Mo 0.15095 0.15095 0.55340 1.00000
  Mo2 Mo 0.85497 0.85497 0.41355 1.00000
  O1 O 0.83187 0.83187 0.03826 1.00000
  O2 O 0.21219 0.21219 0.10355 1.00000
  O3 O 0.76361 0.37243 0.38240 1.00000
  O4 O 0.22615 0.62224 0.02900 1.00000
  O5 O 0.62224 0.22615 0.02900 1.00000
  O6 O 0.37243 0.76361 0.38240 1.00000
  O7 O 0.11479 0.72115 0.68472 1.00000
  O8 O 0.87337 0.26565 0.03127 1.00000
  O9 O 0.26565 0.87337 0.03127 1.00000
  O10 O 0.72115 0.11479 0.68472 1.00000
  O11 O 0.34702 0.19061 0.47454 1.00000
  O12 O 0.65050 0.80599 0.54948 1.00000
  O13 O 0.80599 0.65050 0.54948 1.00000
  O14 O 0.19061 0.34702 0.47454 1.00000
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