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Tm2PuNpO8

Alexandria ALEX

Alex-ID: agm004907166 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tm2PuNpO8
Alex-ID
agm004907166
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
148.79
ų
Cell a
3.7569
Å
Cell b
5.2893
Å
Cell c
7.4873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PuNpO8
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-3.7156
eV/atom
Corrected total energy
-120.4681
eV
Raw total energy
-114.8498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.9281
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Tm2NpO6 PuO2

Computed at

2023-01-09 07:10:21.446530

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: agm004907166).

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 agm004907166
data_agm004907166
_cell_length_a     3.75694
_cell_length_b     5.28934
_cell_length_c     7.48735
_cell_angle_alpha  90.00174
_cell_angle_beta   89.99999
_cell_angle_gamma  90.12097
_cell_volume       148.78622
_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 0.50000 0.50000 0.75014 1.00000
  Tm2 Tm 0.50000 0.50000 0.24986 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00096 0.75850 0.24156 1.00000
  O2 O 0.50104 0.76183 0.00001 1.00000
  O3 O 0.99903 0.24150 0.24155 1.00000
  O4 O 0.99904 0.24150 0.75844 1.00000
  O5 O 0.49896 0.23817 0.99999 1.00000
  O6 O 0.00097 0.75850 0.75845 1.00000
  O7 O 0.50098 0.75467 0.50001 1.00000
  O8 O 0.49902 0.24533 0.49999 1.00000
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