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Np3Tl2BiO12

Alexandria ALEX

Alex-ID: agm030190948 · Space group: P1 (#1)

Basic Information

Formula
Np3Tl2BiO12
Alex-ID
agm030190948
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.26
ų
Cell a
7.9640
Å
Cell b
7.9823
Å
Cell c
8.0063
Å
α angle
60.76
°
β angle
60.88
°
γ angle
61.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Tl2BiO12
Np
3.00 · 16.7%
Tl
2.00 · 11.1%
Bi
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.6506
eV/atom
Corrected total energy
-154.6450
eV
Raw total energy
-146.2175
eV

Electronic Structure

Indirect band gap
0.0093
eV
Direct band gap
0.0102
eV
DOS at Fermi level
10.9121
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

NpTl2O4 NpTlO4 Np(BiO3)2 NpO3

Computed at

2024-09-05 16:35:21.083896

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: agm030190948).

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 agm030190948
data_agm030190948
_cell_length_a     7.96400
_cell_length_b     7.98231
_cell_length_c     8.00632
_cell_angle_alpha  60.75970
_cell_angle_beta   60.88491
_cell_angle_gamma  61.08059
_cell_volume       367.25970
_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
  Np1 Np 0.67307 0.62580 0.95590 1.00000
  Np2 Np 0.67244 0.12325 0.45421 1.00000
  Np3 Np 0.17220 0.12429 0.95523 1.00000
  Tl1 Tl 0.11872 0.60821 0.11527 1.00000
  Tl2 Tl 0.21676 0.96806 0.47523 1.00000
  Bi1 Bi 0.67156 0.13166 0.94883 1.00000
  O1 O 0.61345 0.44679 0.24059 1.00000
  O2 O 0.01912 0.04026 0.88853 1.00000
  O3 O 0.58557 0.47510 0.89792 1.00000
  O4 O 0.96672 0.04850 0.27659 1.00000
  O5 O 0.59702 0.06092 0.29711 1.00000
  O6 O 0.99417 0.40876 0.89029 1.00000
  O7 O 0.73379 0.80285 0.67029 1.00000
  O8 O 0.32213 0.19128 0.04193 1.00000
  O9 O 0.75141 0.78326 0.01724 1.00000
  O10 O 0.38528 0.18699 0.63719 1.00000
  O11 O 0.75758 0.18105 0.60608 1.00000
  O12 O 0.34640 0.83354 0.03107 1.00000
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