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NpTlO4

Alexandria ALEX

Alex-ID: agm005758198 · Space group: C2/c (#15)

Basic Information

Formula
NpTlO4
Alex-ID
agm005758198
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.00
ų
Cell a
6.0748
Å
Cell b
5.6092
Å
Cell c
8.3371
Å
α angle
70.34
°
β angle
57.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTlO4
Np
2.00 · 16.7%
Tl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6095
eV/atom
Corrected total energy
-101.5936
eV
Raw total energy
-95.9753
eV

Electronic Structure

Indirect band gap
1.2878
eV
Direct band gap
1.3236
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

NpTlO4

Computed at

2023-07-31 01:22:12.123509

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: agm005758198).

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 agm005758198
data_agm005758198
_cell_length_a     6.07476
_cell_length_b     5.60925
_cell_length_c     8.33714
_cell_angle_alpha  70.34327
_cell_angle_beta   57.59831
_cell_angle_gamma  90.00176
_cell_volume       219.99704
_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 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.75000 0.23768 0.99998 1.00000
  Tl2 Tl 0.25000 0.76232 0.00002 1.00000
  O1 O 0.30669 0.49173 0.76802 1.00000
  O2 O 0.19332 0.25971 0.23196 1.00000
  O3 O 0.69331 0.50827 0.23198 1.00000
  O4 O 0.80668 0.74029 0.76804 1.00000
  O5 O 0.20461 0.22821 0.58878 1.00000
  O6 O 0.29537 0.81694 0.41122 1.00000
  O7 O 0.79539 0.77179 0.41122 1.00000
  O8 O 0.70463 0.18306 0.58878 1.00000
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