TmPu2O11

Alexandria ALEX

Alex-ID: agm005732550 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula

TmPu2O11

Alex-ID

agm005732550

Elements

Sites

Space group

Ima2 (#46)

Crystal system

orthorhombic

Volume

441.50

Å³

Cell a

8.6193

Cell b

8.3598

Cell c

8.3599

α angle

71.96

β angle

58.97

γ angle

58.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TmPu2O11

2.00 · 7.1%

4.00 · 14.3%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.1034

eV/atom

Formation energy

-2.4543

eV/atom

Corrected total energy

-244.0727

Raw total energy

-228.6224

Electronic Structure

Indirect band gap

0.0303

Direct band gap

0.0342

DOS at Fermi level

11.7771

Total magnetisation

6.0547

μB

Additional Information

Prototype ID

AB2C11_55_spg46

Decomposition

TmPuO5 PuO6

Computed at

2023-07-02 09:50:57.123479

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: agm005732550).

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 agm005732550
data_agm005732550
_cell_length_a     8.61931
_cell_length_b     8.35983
_cell_length_c     8.35990
_cell_angle_alpha  71.96433
_cell_angle_beta   58.96749
_cell_angle_gamma  58.96833
_cell_volume       441.50329
_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
  Tm1 Tm 0.75000 0.74640 0.75360 1.00000
  Tm2 Tm 0.25000 0.24640 0.25360 1.00000
  Pu1 Pu 0.73616 0.73545 0.26455 1.00000
  Pu2 Pu 0.29931 0.27537 0.72463 1.00000
  Pu3 Pu 0.76384 0.23543 0.76457 1.00000
  Pu4 Pu 0.20070 0.77538 0.22462 1.00000
  O1 O 0.69403 0.74674 0.50549 1.00000
  O2 O 0.32992 0.25885 0.49043 1.00000
  O3 O 0.07919 0.50957 0.74115 1.00000
  O4 O 0.80597 0.99448 0.75328 1.00000
  O5 O 0.94627 0.49451 0.25326 1.00000
  O6 O 0.17008 0.00959 0.24114 1.00000
  O7 O 0.42081 0.75886 0.99041 1.00000
  O8 O 0.55373 0.24672 0.00552 1.00000
  O9 O 0.53464 0.56102 0.43898 1.00000
  O10 O 0.96536 0.06103 0.93897 1.00000
  O11 O 0.95392 0.84369 0.15631 1.00000
  O12 O 0.10873 0.08491 0.91508 1.00000
  O13 O 0.54607 0.34368 0.65632 1.00000
  O14 O 0.39129 0.58490 0.41510 1.00000
  O15 O 0.50244 0.96371 0.28700 1.00000
  O16 O 0.50223 0.03108 0.71431 1.00000
  O17 O 0.24762 0.28569 0.96892 1.00000
  O18 O 0.99754 0.21301 0.53627 1.00000
  O19 O 0.75315 0.71300 0.03629 1.00000
  O20 O 0.99779 0.78569 0.46892 1.00000
  O21 O 0.25239 0.53108 0.21431 1.00000
  O22 O 0.74683 0.46373 0.78699 1.00000

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