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MnSbO2

Alexandria ALEX

Alex-ID: agm005794271 · Space group: P3_221 (#154)

Basic Information

Formula
MnSbO2
Alex-ID
agm005794271
Elements
3
Sites
12
Space group
P3_221 (#154)
Crystal system
trigonal
Volume
174.69
ų
Cell a
3.2209
Å
Cell b
3.2209
Å
Cell c
19.4446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSbO2
Mn
3.00 · 25.0%
Sb
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-1.5535
eV/atom
Corrected total energy
-88.2675
eV
Raw total energy
-79.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.6541
Total magnetisation
13.3064
μB

Additional Information

Prototype ID

ABC2_825_spg166

Decomposition

Mn(SbO2)2 Sb MnO

Computed at

2023-07-13 05:30:42.465896

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: agm005794271).

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 agm005794271
data_agm005794271
_cell_length_a     3.22086
_cell_length_b     3.22085
_cell_length_c     19.44455
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99971
_cell_angle_gamma  60.00001
_cell_volume       174.69113
_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
  Mn1 Mn 0.32101 1.00000 0.16667 1.00000
  Mn2 Mn 0.67899 0.32101 0.83333 1.00000
  Mn3 Mn 1.00000 0.67898 0.50000 1.00000
  Sb1 Sb 1.00000 0.64683 0.00000 1.00000
  Sb2 Sb 0.64684 0.35317 0.33333 1.00000
  Sb3 Sb 0.35317 0.00000 0.66667 1.00000
  O1 O 0.99854 0.63785 0.88880 1.00000
  O2 O 0.36362 0.99852 0.55546 1.00000
  O3 O 0.63783 0.36361 0.22213 1.00000
  O4 O 0.63638 0.36214 0.44454 1.00000
  O5 O 0.00146 0.63639 0.11120 1.00000
  O6 O 0.36217 0.00144 0.77787 1.00000
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