Mn2O3

Alexandria ALEX

Alex-ID: agm005286583 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mn2O3

Alex-ID

agm005286583

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

925.32

Å³

Cell a

12.4303

Cell b

11.6198

Cell c

8.0611

α angle

89.90

β angle

95.76

γ angle

126.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2O3

32.00 · 40.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2108

eV/atom

Formation energy

-1.7997

eV/atom

Corrected total energy

-675.3946

Raw total energy

-587.8975

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0131

DOS at Fermi level

9.3939

Total magnetisation

132.0000

μB

Additional Information

Prototype ID

A2B3_970_spg2

Decomposition

Mn2O3

Computed at

2023-04-16 18:04:40.991682

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: agm005286583).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005286583
data_agm005286583
_cell_length_a     12.43034
_cell_length_b     11.61982
_cell_length_c     8.06113
_cell_angle_alpha  89.89877
_cell_angle_beta   95.76379
_cell_angle_gamma  126.78266
_cell_volume       925.32399
_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 0.24061 0.25417 0.25870 1.00000
  Mn2 Mn 0.75939 0.74583 0.74130 1.00000
  Mn3 Mn 0.25592 0.73894 0.20056 1.00000
  Mn4 Mn 0.74408 0.26106 0.79944 1.00000
  Mn5 Mn 0.76111 0.74727 0.27301 1.00000
  Mn6 Mn 0.23889 0.25273 0.72699 1.00000
  Mn7 Mn 0.50000 0.00000 0.50000 1.00000
  Mn8 Mn 0.00000 0.50000 0.50000 1.00000
  Mn9 Mn 0.00000 0.00000 0.50000 1.00000
  Mn10 Mn 0.00000 0.50000 0.00000 1.00000
  Mn11 Mn 0.50000 0.00000 0.00000 1.00000
  Mn12 Mn 0.50000 0.50000 0.00000 1.00000
  Mn13 Mn 0.72428 0.22872 0.27997 1.00000
  Mn14 Mn 0.27572 0.77128 0.72003 1.00000
  Mn15 Mn 0.50000 0.50000 0.50000 1.00000
  Mn16 Mn 0.00000 0.00000 0.00000 1.00000
  Mn17 Mn 0.79881 0.07537 0.04254 1.00000
  Mn18 Mn 0.20119 0.92463 0.95746 1.00000
  Mn19 Mn 0.43190 0.20995 0.18143 1.00000
  Mn20 Mn 0.56810 0.79005 0.81857 1.00000
  Mn21 Mn 0.87688 0.65419 0.05945 1.00000
  Mn22 Mn 0.12312 0.34581 0.94055 1.00000
  Mn23 Mn 0.41355 0.16173 0.75762 1.00000
  Mn24 Mn 0.58645 0.83827 0.24238 1.00000
  Mn25 Mn 0.25338 0.53596 0.58543 1.00000
  Mn26 Mn 0.74662 0.46404 0.41457 1.00000
  Mn27 Mn 0.96069 0.74309 0.63102 1.00000
  Mn28 Mn 0.03931 0.25691 0.36898 1.00000
  Mn29 Mn 0.35594 0.55772 0.18558 1.00000
  Mn30 Mn 0.64406 0.44228 0.81442 1.00000
  Mn31 Mn 0.87101 0.12097 0.69371 1.00000
  Mn32 Mn 0.12899 0.87903 0.30629 1.00000
  O1 O 0.31226 0.38245 0.07018 1.00000
  O2 O 0.68774 0.61755 0.92982 1.00000
  O3 O 0.09315 0.73528 0.12351 1.00000
  O4 O 0.90685 0.26472 0.87649 1.00000
  O5 O 0.58815 0.91447 0.98976 1.00000
  O6 O 0.41185 0.08553 0.01024 1.00000
  O7 O 0.06068 0.58448 0.77563 1.00000
  O8 O 0.93932 0.41552 0.22437 1.00000
  O9 O 0.23575 0.08914 0.79300 1.00000
  O10 O 0.76425 0.91086 0.20700 1.00000
  O11 O 0.40081 0.73156 0.68932 1.00000
  O12 O 0.59919 0.26844 0.31068 1.00000
  O13 O 0.15081 0.19120 0.46843 1.00000
  O14 O 0.84919 0.80880 0.53157 1.00000
  O15 O 0.40265 0.73313 0.28684 1.00000
  O16 O 0.59735 0.26687 0.71316 1.00000
  O17 O 0.94442 0.62339 0.45107 1.00000
  O18 O 0.05558 0.37661 0.54893 1.00000
  O19 O 0.39799 0.98722 0.67842 1.00000
  O20 O 0.60201 0.01278 0.32158 1.00000
  O21 O 0.26560 0.43195 0.75563 1.00000
  O22 O 0.73440 0.56805 0.24437 1.00000
  O23 O 0.09679 0.73007 0.75996 1.00000
  O24 O 0.90321 0.26993 0.24004 1.00000
  O25 O 0.67991 0.17548 0.04107 1.00000
  O26 O 0.32009 0.82452 0.95893 1.00000
  O27 O 0.51558 0.34713 0.98166 1.00000
  O28 O 0.48442 0.65287 0.01834 1.00000
  O29 O 0.82878 0.46431 0.92243 1.00000
  O30 O 0.17122 0.53569 0.07757 1.00000
  O31 O 0.57970 0.67258 0.66094 1.00000
  O32 O 0.42030 0.32742 0.33906 1.00000
  O33 O 0.71857 0.55092 0.62289 1.00000
  O34 O 0.28143 0.44908 0.37711 1.00000
  O35 O 0.42877 0.35660 0.67970 1.00000
  O36 O 0.57123 0.64340 0.32030 1.00000
  O37 O 0.80889 0.34934 0.50305 1.00000
  O38 O 0.19111 0.65066 0.49695 1.00000
  O39 O 0.89206 0.06886 0.48697 1.00000
  O40 O 0.10794 0.93114 0.51303 1.00000
  O41 O 0.67712 0.08429 0.66622 1.00000
  O42 O 0.32288 0.91571 0.33378 1.00000
  O43 O 0.94358 0.81280 0.84404 1.00000
  O44 O 0.05642 0.18720 0.15596 1.00000
  O45 O 0.77828 0.92303 0.84096 1.00000
  O46 O 0.22172 0.07697 0.15904 1.00000
  O47 O 0.04912 0.14997 0.79911 1.00000
  O48 O 0.95088 0.85003 0.20089 1.00000

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