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NpU3(TlSe2)4

Alexandria ALEX

Alex-ID: agm004723367 · Space group: R-3m (#166)

Basic Information

Formula
NpU3(TlSe2)4
Alex-ID
agm004723367
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.50
ų
Cell a
8.3540
Å
Cell b
9.2301
Å
Cell c
8.3559
Å
α angle
116.96
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU3(TlSe2)4
Np
1.00 · 6.3%
U
3.00 · 18.8%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.8838
eV/atom
Corrected total energy
-98.3366
eV
Raw total energy
-98.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
25.4136
Total magnetisation
13.0010
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

NpUSe3 UTl2Se3 U2Se3 Tl

Computed at

2023-02-05 09:22:39.427728

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: agm004723367).

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 agm004723367
data_agm004723367
_cell_length_a     8.35396
_cell_length_b     9.23009
_cell_length_c     8.35593
_cell_angle_alpha  116.95576
_cell_angle_beta   119.99218
_cell_angle_gamma  90.00000
_cell_volume       475.49531
_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 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.23627 0.70543 0.96934 1.00000
  Se2 Se 0.23625 0.70539 0.47250 1.00000
  Se3 Se 0.26463 0.29413 0.52926 1.00000
  Se4 Se 0.73308 0.70543 0.96934 1.00000
  Se5 Se 0.26692 0.29457 0.03066 1.00000
  Se6 Se 0.73537 0.70587 0.47074 1.00000
  Se7 Se 0.76375 0.29461 0.52750 1.00000
  Se8 Se 0.76373 0.29457 0.03066 1.00000
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