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Mn2Cr3Sb3O16

Alexandria ALEX

Alex-ID: agm005260091 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mn2Cr3Sb3O16
Alex-ID
agm005260091
Elements
4
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
289.05
ų
Cell a
6.1007
Å
Cell b
6.1007
Å
Cell c
8.9499
Å
α angle
89.61
°
β angle
89.61
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr3Sb3O16
Mn
2.00 · 8.3%
Cr
3.00 · 12.5%
Sb
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-1.9236
eV/atom
Corrected total energy
-185.0731
eV
Raw total energy
-164.4358
eV

Electronic Structure

Indirect band gap
0.6981
eV
Direct band gap
0.7084
eV
DOS at Fermi level
-0.2197
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

A2B3C3D16_1_spg8

Decomposition

MnO2 CrSbO4

Computed at

2023-05-09 21:35:08.354318

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: agm005260091).

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 agm005260091
data_agm005260091
_cell_length_a     6.10070
_cell_length_b     6.10070
_cell_length_c     8.94989
_cell_angle_alpha  89.60577
_cell_angle_beta   89.60577
_cell_angle_gamma  60.20255
_cell_volume       289.05261
_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 0.65792 0.65792 0.47785 1.00000
  Mn2 Mn 0.32667 0.32667 0.99512 1.00000
  Cr1 Cr 0.33989 0.83248 0.20707 1.00000
  Cr2 Cr 0.83248 0.33989 0.20707 1.00000
  Cr3 Cr 0.17079 0.17079 0.71104 1.00000
  Sb1 Sb 0.83415 0.83415 0.20497 1.00000
  Sb2 Sb 0.17022 0.66774 0.71083 1.00000
  Sb3 Sb 0.66774 0.17022 0.71083 1.00000
  O1 O 0.33706 0.82898 0.60251 1.00000
  O2 O 0.52489 0.52489 0.34006 1.00000
  O3 O 0.67060 0.67060 0.09630 1.00000
  O4 O 0.99850 0.99850 0.30901 1.00000
  O5 O 0.00104 0.00104 0.82133 1.00000
  O6 O 0.82898 0.33706 0.60251 1.00000
  O7 O 0.52565 0.94587 0.34694 1.00000
  O8 O 0.94587 0.52565 0.34694 1.00000
  O9 O 0.17020 0.17020 0.09632 1.00000
  O10 O 0.83158 0.83158 0.60416 1.00000
  O11 O 0.05148 0.47639 0.84274 1.00000
  O12 O 0.47639 0.05148 0.84274 1.00000
  O13 O 0.33686 0.33686 0.59328 1.00000
  O14 O 0.17175 0.65141 0.09911 1.00000
  O15 O 0.47780 0.47780 0.84791 1.00000
  O16 O 0.65141 0.17175 0.09911 1.00000
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