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HEAS Data Platform · Materials Science Database

Th3Mn5O12

Alexandria ALEX

Alex-ID: agm001822017 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Th3Mn5O12
Alex-ID
agm001822017
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,090.39
ų
Cell a
11.2305
Å
Cell b
11.2305
Å
Cell c
11.2305
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn5O12
Mn
20.00 · 25.0%
O
48.00 · 60.0%
Th
12.00 · 15.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-2.9512
eV/atom
Corrected total energy
-746.5491
eV
Raw total energy
-679.2222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9568
Total magnetisation
92.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

MnO Mn3O4 ThO2

Computed at

2022-03-13 03:44:44.021406

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: agm001822017).

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 agm001822017
data_agm001822017
_cell_length_a     11.23054
_cell_length_b     11.23054
_cell_length_c     11.23054
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1090.38515
_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 0.12500 0.37500 0.25000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.37500 0.25000 0.12500 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.50000 0.00000 1.00000
  Mn7 Mn 0.12500 0.75000 0.37500 1.00000
  Mn8 Mn 0.75000 0.12500 0.87500 1.00000
  Mn9 Mn 0.75000 0.62500 0.37500 1.00000
  Mn10 Mn 0.37500 0.12500 0.75000 1.00000
  Mn11 Mn 0.62500 0.87500 0.25000 1.00000
  Mn12 Mn 0.50000 0.50000 0.50000 1.00000
  Mn13 Mn 0.50000 0.00000 0.00000 1.00000
  Mn14 Mn 0.00000 0.00000 0.50000 1.00000
  Mn15 Mn 0.25000 0.37500 0.62500 1.00000
  Mn16 Mn 0.25000 0.87500 0.12500 1.00000
  Mn17 Mn 0.00000 0.50000 0.50000 1.00000
  Mn18 Mn 0.87500 0.25000 0.62500 1.00000
  Mn19 Mn 0.62500 0.75000 0.87500 1.00000
  Mn20 Mn 0.87500 0.62500 0.75000 1.00000
  O1 O 0.71177 0.12959 0.03900 1.00000
  O2 O 0.32723 0.53900 0.40941 1.00000
  O3 O 0.96100 0.37041 0.28823 1.00000
  O4 O 0.53900 0.21177 0.12959 1.00000
  O5 O 0.58218 0.71177 0.67277 1.00000
  O6 O 0.96100 0.59059 0.17277 1.00000
  O7 O 0.32723 0.78823 0.41782 1.00000
  O8 O 0.09059 0.91782 0.12959 1.00000
  O9 O 0.59059 0.96100 0.67277 1.00000
  O10 O 0.71177 0.58218 0.17277 1.00000
  O11 O 0.78823 0.46100 0.37041 1.00000
  O12 O 0.82723 0.90941 0.03900 1.00000
  O13 O 0.12959 0.71177 0.53900 1.00000
  O14 O 0.37041 0.40941 0.08218 1.00000
  O15 O 0.08218 0.90941 0.37041 1.00000
  O16 O 0.41782 0.12959 0.59059 1.00000
  O17 O 0.08218 0.17277 0.21177 1.00000
  O18 O 0.46100 0.67277 0.09059 1.00000
  O19 O 0.82723 0.91782 0.28823 1.00000
  O20 O 0.12959 0.41782 0.09059 1.00000
  O21 O 0.37041 0.96100 0.78823 1.00000
  O22 O 0.59059 0.62959 0.41782 1.00000
  O23 O 0.90941 0.82723 0.53900 1.00000
  O24 O 0.78823 0.32723 0.91782 1.00000
  O25 O 0.40941 0.37041 0.58218 1.00000
  O26 O 0.09059 0.17277 0.46100 1.00000
  O27 O 0.21177 0.67277 0.08218 1.00000
  O28 O 0.17277 0.08218 0.71177 1.00000
  O29 O 0.62959 0.03900 0.21177 1.00000
  O30 O 0.87041 0.58218 0.90941 1.00000
  O31 O 0.53900 0.32723 0.90941 1.00000
  O32 O 0.58218 0.87041 0.40941 1.00000
  O33 O 0.91782 0.82723 0.78823 1.00000
  O34 O 0.91782 0.09059 0.62959 1.00000
  O35 O 0.87041 0.28823 0.46100 1.00000
  O36 O 0.17277 0.09059 0.96100 1.00000
  O37 O 0.62959 0.59059 0.91782 1.00000
  O38 O 0.40941 0.03900 0.32723 1.00000
  O39 O 0.28823 0.41782 0.82723 1.00000
  O40 O 0.21177 0.53900 0.62959 1.00000
  O41 O 0.90941 0.08218 0.87041 1.00000
  O42 O 0.67277 0.21177 0.58218 1.00000
  O43 O 0.46100 0.78823 0.87041 1.00000
  O44 O 0.03900 0.40941 0.82723 1.00000
  O45 O 0.41782 0.28823 0.32723 1.00000
  O46 O 0.03900 0.62959 0.71177 1.00000
  O47 O 0.67277 0.46100 0.59059 1.00000
  O48 O 0.28823 0.87041 0.96100 1.00000
  Th1 Th 0.75000 0.37500 0.12500 1.00000
  Th2 Th 0.87500 0.75000 0.12500 1.00000
  Th3 Th 0.37500 0.75000 0.62500 1.00000
  Th4 Th 0.25000 0.12500 0.37500 1.00000
  Th5 Th 0.87500 0.12500 0.25000 1.00000
  Th6 Th 0.37500 0.62500 0.25000 1.00000
  Th7 Th 0.62500 0.37500 0.75000 1.00000
  Th8 Th 0.12500 0.87500 0.75000 1.00000
  Th9 Th 0.75000 0.87500 0.62500 1.00000
  Th10 Th 0.62500 0.25000 0.37500 1.00000
  Th11 Th 0.12500 0.25000 0.87500 1.00000
  Th12 Th 0.25000 0.62500 0.87500 1.00000
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