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NpTl(IO4)2

Alexandria ALEX

Alex-ID: agm004875152 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NpTl(IO4)2
Alex-ID
agm004875152
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.51
ų
Cell a
6.4856
Å
Cell b
6.4856
Å
Cell c
7.6455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl(IO4)2
Np
1.00 · 8.3%
Tl
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1984
eV/atom
Formation energy
-1.4803
eV/atom
Corrected total energy
-75.8364
eV
Raw total energy
-70.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7517
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_719_spg164

Decomposition

Np3Tl2(IO5)4 Tl2(IO3)3 NpO3 I

Computed at

2023-01-03 05:48:18.557027

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: agm004875152).

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 agm004875152
data_agm004875152
_cell_length_a     6.48564
_cell_length_b     6.48564
_cell_length_c     7.64554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.51251
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  I1 I 0.33333 0.66667 0.82205 1.00000
  I2 I 0.66667 0.33333 0.17795 1.00000
  O1 O 0.15347 0.30694 0.83539 1.00000
  O2 O 0.15347 0.84653 0.83539 1.00000
  O3 O 0.69306 0.84653 0.83539 1.00000
  O4 O 0.30694 0.15347 0.16461 1.00000
  O5 O 0.66667 0.33333 0.41084 1.00000
  O6 O 0.33333 0.66667 0.58916 1.00000
  O7 O 0.84653 0.69306 0.16461 1.00000
  O8 O 0.84653 0.15347 0.16461 1.00000
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