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Tm4PuO10

Alexandria ALEX

Alex-ID: agm005995089 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Tm4PuO10
Alex-ID
agm005995089
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
182.60
ų
Cell a
5.2912
Å
Cell b
6.4427
Å
Cell c
6.4427
Å
α angle
80.29
°
β angle
65.76
°
γ angle
65.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PuO10
Tm
4.00 · 26.7%
Pu
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-3.5357
eV/atom
Corrected total energy
-134.8359
eV
Raw total energy
-127.8130
eV

Electronic Structure

Indirect band gap
0.0098
eV
Direct band gap
0.0189
eV
DOS at Fermi level
3.1606
Total magnetisation
-0.1031
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tm6PuO12 TmPuO5 TmO2

Computed at

2023-08-08 11:31:57.278719

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: agm005995089).

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 agm005995089
data_agm005995089
_cell_length_a     5.29115
_cell_length_b     6.44274
_cell_length_c     6.44274
_cell_angle_alpha  80.29260
_cell_angle_beta   65.75561
_cell_angle_gamma  65.75561
_cell_volume       182.59650
_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 0.40416 0.78973 0.40194 1.00000
  Tm2 Tm 0.80611 0.59806 0.78973 1.00000
  Tm3 Tm 0.19389 0.40194 0.21027 1.00000
  Tm4 Tm 0.59584 0.21027 0.59806 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66491 0.28641 0.91184 1.00000
  O3 O 0.04868 0.08816 0.28641 1.00000
  O4 O 0.42326 0.91184 0.71359 1.00000
  O5 O 0.86315 0.71359 0.08816 1.00000
  O6 O 0.33509 0.71359 0.08816 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13685 0.28641 0.91184 1.00000
  O9 O 0.57674 0.08816 0.28641 1.00000
  O10 O 0.95132 0.91184 0.71359 1.00000
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