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TbNp(HO3)2

Alexandria ALEX

Alex-ID: agm004949552 · Space group: P-1 (#2)

Basic Information

Formula
TbNp(HO3)2
Alex-ID
agm004949552
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.27
ų
Cell a
5.4393
Å
Cell b
5.6365
Å
Cell c
5.9703
Å
α angle
64.36
°
β angle
62.69
°
γ angle
56.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNp(HO3)2
Tb
1.00 · 10.0%
Np
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-2.7730
eV/atom
Corrected total energy
-81.5316
eV
Raw total energy
-77.3178
eV

Electronic Structure

Indirect band gap
1.1260
eV
Direct band gap
1.1320
eV
DOS at Fermi level
-0.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_986_spg2

Decomposition

TbNpO5 H2O

Computed at

2022-07-23 11:59:15.246496

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: agm004949552).

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 agm004949552
data_agm004949552
_cell_length_a     5.43933
_cell_length_b     5.63650
_cell_length_c     5.97032
_cell_angle_alpha  64.36434
_cell_angle_beta   62.68682
_cell_angle_gamma  56.26026
_cell_volume       131.26882
_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
  Tb1 Tb 0.81615 0.81617 0.55153 1.00000
  Np1 Np 0.31618 0.31616 0.05154 1.00000
  H1 H 0.43919 0.72849 0.28499 1.00000
  H2 H 0.19310 0.90381 0.81793 1.00000
  O1 O 0.55005 0.21029 0.27150 1.00000
  O2 O 0.23804 0.90214 0.29707 1.00000
  O3 O 0.94585 0.54138 0.28328 1.00000
  O4 O 0.39427 0.73019 0.80593 1.00000
  O5 O 0.68651 0.09089 0.81984 1.00000
  O6 O 0.08225 0.42209 0.83158 1.00000
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