Th2Cr12(CuO4)9

Alexandria ALEX

Alex-ID: agm009705346 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Th2Cr12(CuO4)9

Alex-ID

agm009705346

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

610.38

Å³

Cell a

10.4501

Cell b

10.4501

Cell c

6.4541

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th2Cr12(CuO4)9

2.00 · 3.4%

12.00 · 20.3%

9.00 · 15.3%

36.00 · 61.0%

Energy & Stability

Energy above hull

0.0130

eV/atom

Formation energy

-1.9489

eV/atom

Corrected total energy

-461.2462

Raw total energy

-411.8078

Electronic Structure

Indirect band gap

0.0094

Direct band gap

0.0192

DOS at Fermi level

11.1336

Total magnetisation

34.6751

μB

Additional Information

Prototype ID

A2B9C12D36_0_spg147

Decomposition

CrO2 Cu5O6 Cr2O3 ThO2

Computed at

2024-11-12 22:36:34.706301

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: agm009705346).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009705346
data_agm009705346
_cell_length_a     10.45006
_cell_length_b     10.45006
_cell_length_c     6.45406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       610.38117
_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
  Th1 Th 0.33333 0.66667 0.82514 1.00000
  Th2 Th 0.66667 0.33333 0.17486 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.84123 0.15997 0.33973 1.00000
  Cr3 Cr 0.15877 0.84003 0.66027 1.00000
  Cr4 Cr 0.33333 0.66667 0.33179 1.00000
  Cr5 Cr 0.66667 0.33333 0.66821 1.00000
  Cr6 Cr 0.00000 0.00000 0.00000 1.00000
  Cr7 Cr 0.50000 0.00000 0.00000 1.00000
  Cr8 Cr 0.84003 0.68126 0.33973 1.00000
  Cr9 Cr 0.15997 0.31874 0.66027 1.00000
  Cr10 Cr 0.68126 0.84123 0.66027 1.00000
  Cr11 Cr 0.00000 0.50000 0.00000 1.00000
  Cr12 Cr 0.31874 0.15877 0.33973 1.00000
  Cu1 Cu 0.83151 0.16709 0.84078 1.00000
  Cu2 Cu 0.16849 0.83291 0.15922 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.66442 0.83151 0.15922 1.00000
  Cu5 Cu 0.00000 0.50000 0.50000 1.00000
  Cu6 Cu 0.33558 0.16849 0.84078 1.00000
  Cu7 Cu 0.50000 0.00000 0.50000 1.00000
  Cu8 Cu 0.83291 0.66442 0.84078 1.00000
  Cu9 Cu 0.16709 0.33558 0.15922 1.00000
  O1 O 0.77320 0.05175 0.60163 1.00000
  O2 O 0.12001 0.71315 0.91944 1.00000
  O3 O 0.45077 0.37878 0.26027 1.00000
  O4 O 0.67707 0.49223 0.48283 1.00000
  O5 O 0.00614 0.16004 0.83389 1.00000
  O6 O 0.34310 0.82142 0.14179 1.00000
  O7 O 0.65690 0.17858 0.85821 1.00000
  O8 O 0.99386 0.83996 0.16611 1.00000
  O9 O 0.32293 0.50777 0.51717 1.00000
  O10 O 0.54923 0.62122 0.73973 1.00000
  O11 O 0.87999 0.28685 0.08056 1.00000
  O12 O 0.22680 0.94825 0.39837 1.00000
  O13 O 0.72145 0.77320 0.39837 1.00000
  O14 O 0.07200 0.45077 0.73973 1.00000
  O15 O 0.40687 0.12001 0.08056 1.00000
  O16 O 0.84610 0.00614 0.16611 1.00000
  O17 O 0.18484 0.67707 0.51717 1.00000
  O18 O 0.52168 0.34310 0.85821 1.00000
  O19 O 0.47832 0.65690 0.14179 1.00000
  O20 O 0.81516 0.32293 0.48283 1.00000
  O21 O 0.15390 0.99386 0.83389 1.00000
  O22 O 0.59313 0.87999 0.91944 1.00000
  O23 O 0.92800 0.54923 0.26027 1.00000
  O24 O 0.27855 0.22680 0.60163 1.00000
  O25 O 0.83996 0.84610 0.83389 1.00000
  O26 O 0.17858 0.52168 0.14179 1.00000
  O27 O 0.50777 0.18484 0.48283 1.00000
  O28 O 0.62122 0.07200 0.26027 1.00000
  O29 O 0.94825 0.72145 0.60163 1.00000
  O30 O 0.28685 0.40687 0.91944 1.00000
  O31 O 0.71315 0.59313 0.08056 1.00000
  O32 O 0.05175 0.27855 0.39837 1.00000
  O33 O 0.37878 0.92800 0.73973 1.00000
  O34 O 0.49223 0.81516 0.51717 1.00000
  O35 O 0.82142 0.47832 0.85821 1.00000
  O36 O 0.16004 0.15390 0.16611 1.00000

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