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Sr4MnReMoO12

Alexandria ALEX

Alex-ID: agm011014544 · Space group: P1 (#1)

Basic Information

Formula
Sr4MnReMoO12
Alex-ID
agm011014544
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.11
ų
Cell a
5.5889
Å
Cell b
5.6828
Å
Cell c
9.6029
Å
α angle
73.13
°
β angle
73.58
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MnReMoO12
Sr
4.00 · 21.1%
Mn
1.00 · 5.3%
Re
1.00 · 5.3%
Mo
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-2.7040
eV/atom
Corrected total energy
-150.0806
eV
Raw total energy
-136.4413
eV

Electronic Structure

Indirect band gap
1.4581
eV
Direct band gap
1.5793
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.9886
μB

Additional Information

Prototype ID

ABCD4E12_0_spg160

Decomposition

Sr4Mn3ReO12 SrMoO4 Sr5(ReO6)2

Computed at

2024-05-27 20:50:46.759950

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: agm011014544).

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 agm011014544
data_agm011014544
_cell_length_a     5.58894
_cell_length_b     5.68278
_cell_length_c     9.60290
_cell_angle_alpha  73.12587
_cell_angle_beta   73.57548
_cell_angle_gamma  60.36635
_cell_volume       250.11008
_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 0.30377 0.29120 0.12404 1.00000
  Sr2 Sr 0.70420 0.70692 0.86297 1.00000
  Sr3 Sr 0.12632 0.12704 0.60914 1.00000
  Sr4 Sr 0.85970 0.86397 0.41005 1.00000
  Mn1 Mn 0.00274 0.99520 0.99791 1.00000
  Re1 Re 0.58585 0.59164 0.25940 1.00000
  Mo1 Mo 0.41291 0.41288 0.73612 1.00000
  O1 O 0.66282 0.11939 0.63351 1.00000
  O2 O 0.57114 0.64920 0.63973 1.00000
  O3 O 0.12807 0.57004 0.62686 1.00000
  O4 O 0.34429 0.87407 0.36479 1.00000
  O5 O 0.42900 0.35892 0.35332 1.00000
  O6 O 0.86235 0.42614 0.37146 1.00000
  O7 O 0.81709 0.37410 0.11276 1.00000
  O8 O 0.76391 0.85539 0.15211 1.00000
  O9 O 0.31159 0.78574 0.11925 1.00000
  O10 O 0.17937 0.64142 0.88647 1.00000
  O11 O 0.23794 0.14048 0.85531 1.00000
  O12 O 0.69692 0.21625 0.88480 1.00000
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