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NpTl3Cr3Se8

Alexandria ALEX

Alex-ID: agm047880950 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NpTl3Cr3Se8
Alex-ID
agm047880950
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
387.90
ų
Cell a
8.8896
Å
Cell b
8.8896
Å
Cell c
8.8896
Å
α angle
50.71
°
β angle
50.71
°
γ angle
50.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl3Cr3Se8
Np
1.00 · 6.7%
Tl
3.00 · 20.0%
Cr
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.6143
eV/atom
Corrected total energy
-86.0497
eV
Raw total energy
-86.0497
eV

Electronic Structure

Indirect band gap
0.0163
eV
Direct band gap
0.0269
eV
DOS at Fermi level
8.8448
Total magnetisation
12.0012
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

NpTl2(CrSe3)2 TlCr3Se5 Np(TlSe)4

Computed at

2024-12-31 02:04:55

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: agm047880950).

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 agm047880950
data_agm047880950
_cell_length_a     8.88959
_cell_length_b     8.88959
_cell_length_c     8.88959
_cell_angle_alpha  50.71130
_cell_angle_beta   50.71130
_cell_angle_gamma  50.71130
_cell_volume       387.89547
_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
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.27505 0.27505 0.27505 1.00000
  Se2 Se 0.72495 0.72495 0.72495 1.00000
  Se3 Se 0.75661 0.75661 0.29485 1.00000
  Se4 Se 0.24339 0.24339 0.70515 1.00000
  Se5 Se 0.29485 0.75661 0.75661 1.00000
  Se6 Se 0.70515 0.24339 0.24339 1.00000
  Se7 Se 0.75661 0.29485 0.75661 1.00000
  Se8 Se 0.24339 0.70515 0.24339 1.00000
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