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SmMnCrSbO7

Alexandria ALEX

Alex-ID: agm011365529 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmMnCrSbO7
Alex-ID
agm011365529
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
266.42
ų
Cell a
7.2167
Å
Cell b
7.2167
Å
Cell c
7.2167
Å
α angle
121.12
°
β angle
118.46
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMnCrSbO7
Sm
2.00 · 9.1%
Mn
2.00 · 9.1%
Cr
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-2.4795
eV/atom
Corrected total energy
-179.2425
eV
Raw total energy
-162.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
4.1062
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

MnCr2O4 CrSbO4 SmMn2O5 SmSbO4

Computed at

2024-04-10 08:35:51.526374

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: agm011365529).

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 agm011365529
data_agm011365529
_cell_length_a     7.21669
_cell_length_b     7.21669
_cell_length_c     7.21669
_cell_angle_alpha  121.12183
_cell_angle_beta   118.46106
_cell_angle_gamma  90.37695
_cell_volume       266.41905
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.39557 0.64557 0.75000 1.00000
  O2 O 0.60443 0.35443 0.25000 1.00000
  O3 O 0.07784 0.32784 0.75000 1.00000
  O4 O 0.67110 0.92110 0.75000 1.00000
  O5 O 0.67120 0.91779 0.33722 1.00000
  O6 O 0.08057 0.33398 0.16278 1.00000
  O7 O 0.67120 0.33398 0.75341 1.00000
  O8 O 0.08057 0.91779 0.74659 1.00000
  O9 O 0.92216 0.67216 0.25000 1.00000
  O10 O 0.32890 0.07890 0.25000 1.00000
  O11 O 0.32880 0.08221 0.66278 1.00000
  O12 O 0.91943 0.66602 0.83722 1.00000
  O13 O 0.32880 0.66602 0.24659 1.00000
  O14 O 0.91943 0.08221 0.25341 1.00000
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