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HEAS Data Platform · Materials Science Database

MnC5IO5

Alexandria ALEX

Alex-ID: agm005238058 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MnC5IO5
Alex-ID
agm005238058
Elements
4
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
526.45
ų
Cell a
6.9013
Å
Cell b
6.9013
Å
Cell c
11.7045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnC5IO5
Mn
2.00 · 8.3%
C
10.00 · 41.7%
I
2.00 · 8.3%
O
10.00 · 41.7%

Energy & Stability

Energy above hull
0.5186
eV/atom
Formation energy
-0.7625
eV/atom
Corrected total energy
-181.5597
eV
Raw total energy
-171.1751
eV

Electronic Structure

Indirect band gap
2.6341
eV
Direct band gap
2.6494
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2727
μB

Additional Information

Prototype ID

ABC5D5_10_spg63

Decomposition

MnCO3 CO2 I C

Computed at

2023-05-09 13:38:13.254054

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: agm005238058).

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 agm005238058
data_agm005238058
_cell_length_a     6.90135
_cell_length_b     6.90135
_cell_length_c     11.70450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.20442
_cell_volume       526.44645
_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 0.14709 0.85291 0.25000 1.00000
  Mn2 Mn 0.85291 0.14709 0.75000 1.00000
  C1 C 0.31005 0.68995 0.25000 1.00000
  C2 C 0.68995 0.31005 0.75000 1.00000
  C3 C 0.30187 0.03135 0.36258 1.00000
  C4 C 0.03135 0.30187 0.63742 1.00000
  C5 C 0.30187 0.03135 0.13742 1.00000
  C6 C 0.03135 0.30187 0.86258 1.00000
  C7 C 0.69813 0.96865 0.63742 1.00000
  C8 C 0.96865 0.69813 0.36258 1.00000
  C9 C 0.69813 0.96865 0.86258 1.00000
  C10 C 0.96865 0.69813 0.13742 1.00000
  I1 I 0.90391 0.09609 0.25000 1.00000
  I2 I 0.09609 0.90391 0.75000 1.00000
  O1 O 0.41281 0.58719 0.25000 1.00000
  O2 O 0.58719 0.41281 0.75000 1.00000
  O3 O 0.39538 0.14349 0.43097 1.00000
  O4 O 0.14349 0.39538 0.56903 1.00000
  O5 O 0.39538 0.14349 0.06903 1.00000
  O6 O 0.14349 0.39538 0.93097 1.00000
  O7 O 0.60462 0.85651 0.56903 1.00000
  O8 O 0.85651 0.60462 0.43097 1.00000
  O9 O 0.60462 0.85651 0.93097 1.00000
  O10 O 0.85651 0.60462 0.06903 1.00000
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