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MnBClO2

Alexandria ALEX

Alex-ID: agm005014409 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MnBClO2
Alex-ID
agm005014409
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.17
ų
Cell a
4.5391
Å
Cell b
7.2188
Å
Cell c
5.8986
Å
α angle
88.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBClO2
Mn
2.00 · 20.0%
B
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2105
eV/atom
Formation energy
-2.1548
eV/atom
Corrected total energy
-75.5827
eV
Raw total energy
-69.4118
eV

Electronic Structure

Indirect band gap
3.7292
eV
Direct band gap
3.9823
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1638_spg11

Decomposition

Mn3(BO3)2 Mn3B7ClO13 Mn7Cl12O

Computed at

2022-07-03 23:29:53.256319

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: agm005014409).

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 agm005014409
data_agm005014409
_cell_length_a     4.53912
_cell_length_b     7.21877
_cell_length_c     5.89860
_cell_angle_alpha  88.05583
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.16749
_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 0.75000 0.28342 0.60667 1.00000
  Mn2 Mn 0.25000 0.71658 0.39333 1.00000
  B1 B 0.25000 0.87507 0.87633 1.00000
  B2 B 0.75000 0.12493 0.12367 1.00000
  Cl1 Cl 0.75000 0.57419 0.30549 1.00000
  Cl2 Cl 0.25000 0.42581 0.69451 1.00000
  O1 O 0.75000 0.13504 0.90963 1.00000
  O2 O 0.25000 0.86496 0.09037 1.00000
  O3 O 0.25000 0.88608 0.66195 1.00000
  O4 O 0.75000 0.11392 0.33805 1.00000
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