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TmNp2O11

Alexandria ALEX

Alex-ID: agm020183399 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
TmNp2O11
Alex-ID
agm020183399
Elements
3
Sites
28
Space group
Cc (#9)
Crystal system
monoclinic
Volume
476.87
ų
Cell a
8.1667
Å
Cell b
8.1667
Å
Cell c
8.6322
Å
α angle
65.67
°
β angle
114.33
°
γ angle
103.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp2O11
Tm
2.00 · 7.1%
Np
4.00 · 14.3%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-2.6654
eV/atom
Corrected total energy
-244.4167
eV
Raw total energy
-228.9663
eV

Electronic Structure

Indirect band gap
0.3686
eV
Direct band gap
0.3981
eV
DOS at Fermi level
1.5429
Total magnetisation
1.9641
μB

Additional Information

Prototype ID

AB2C11_81_spg8

Decomposition

TmNp2O11

Computed at

2024-12-11 07:13:35

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: agm020183399).

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 agm020183399
data_agm020183399
_cell_length_a     8.16668
_cell_length_b     8.16668
_cell_length_c     8.63223
_cell_angle_alpha  65.66913
_cell_angle_beta   114.33087
_cell_angle_gamma  103.10091
_cell_volume       476.87139
_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 0.20987 0.20483 0.75095 1.00000
  Tm2 Tm 0.79517 0.79013 0.25095 1.00000
  Np1 Np 0.22718 0.71967 0.72362 1.00000
  Np2 Np 0.77688 0.27302 0.28309 1.00000
  Np3 Np 0.72698 0.22312 0.78309 1.00000
  Np4 Np 0.28033 0.77282 0.22362 1.00000
  O1 O 0.19258 0.95786 0.68683 1.00000
  O2 O 0.81755 0.04134 0.30782 1.00000
  O3 O 0.55236 0.26286 0.11487 1.00000
  O4 O 0.95866 0.18245 0.80782 1.00000
  O5 O 0.44116 0.72218 0.90828 1.00000
  O6 O 0.04214 0.80742 0.18683 1.00000
  O7 O 0.27782 0.55884 0.40828 1.00000
  O8 O 0.73714 0.44764 0.61487 1.00000
  O9 O 0.44373 0.05992 0.44949 1.00000
  O10 O 0.94008 0.55627 0.94949 1.00000
  O11 O 0.12189 0.59926 0.99535 1.00000
  O12 O 0.90024 0.37438 0.02542 1.00000
  O13 O 0.62562 0.09976 0.52542 1.00000
  O14 O 0.40074 0.87811 0.49535 1.00000
  O15 O 0.00680 0.71934 0.52935 1.00000
  O16 O 0.00078 0.27677 0.47192 1.00000
  O17 O 0.75457 0.51807 0.23845 1.00000
  O18 O 0.72323 0.99922 0.97192 1.00000
  O19 O 0.25028 0.47587 0.76597 1.00000
  O20 O 0.28066 0.99320 0.02935 1.00000
  O21 O 0.52413 0.74972 0.26597 1.00000
  O22 O 0.48193 0.24543 0.73845 1.00000
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