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BaNp2(TlSe2)3

Alexandria ALEX

Alex-ID: agm044255058 · Space group: C2/m (#12)

Basic Information

Formula
BaNp2(TlSe2)3
Alex-ID
agm044255058
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.92
ų
Cell a
7.5674
Å
Cell b
7.5674
Å
Cell c
8.0949
Å
α angle
81.02
°
β angle
98.98
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2(TlSe2)3
Ba
1.00 · 8.3%
Np
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0319
eV/atom
Corrected total energy
-68.2298
eV
Raw total energy
-68.2298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.5401
Total magnetisation
-7.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

NpTl2Se3 Np(TlSe)4 Np2Se3 BaSe

Computed at

2025-02-28 19:36:03

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: agm044255058).

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 agm044255058
data_agm044255058
_cell_length_a     7.56740
_cell_length_b     7.56740
_cell_length_c     8.09491
_cell_angle_alpha  81.02366
_cell_angle_beta   98.97634
_cell_angle_gamma  60.33960
_cell_volume       382.91571
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.33254 0.33254 0.50000 1.00000
  Np2 Np 0.66746 0.66746 0.50000 1.00000
  Tl1 Tl 0.15907 0.15907 0.00000 1.00000
  Tl2 Tl 0.84093 0.84093 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.44301 0.92812 0.71297 1.00000
  Se2 Se 0.30246 0.69754 0.29627 1.00000
  Se3 Se 0.55699 0.07188 0.28703 1.00000
  Se4 Se 0.07188 0.55699 0.71297 1.00000
  Se5 Se 0.69754 0.30246 0.70373 1.00000
  Se6 Se 0.92812 0.44301 0.28703 1.00000
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