Np(TlBr2)3

Alexandria ALEX

Alex-ID: agm005961336 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Np(TlBr2)3

Alex-ID

agm005961336

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

771.74

Å³

Cell a

7.8221

Cell b

8.6838

Cell c

11.3858

α angle

90.00

β angle

93.74

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(TlBr2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0033

eV/atom

Formation energy

-1.0596

eV/atom

Corrected total energy

-81.3456

Raw total energy

-81.3456

Electronic Structure

Indirect band gap

0.1856

Direct band gap

0.2125

DOS at Fermi level

9.5659

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

TlBr NpTl2Br5

Computed at

2023-09-13 08:01:05

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: agm005961336).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005961336
data_agm005961336
_cell_length_a     7.82214
_cell_length_b     8.68376
_cell_length_c     11.38579
_cell_angle_alpha  90.00000
_cell_angle_beta   93.73590
_cell_angle_gamma  90.00000
_cell_volume       771.74259
_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 0.00000 1.00000
  Tl1 Tl 0.46812 0.08296 0.76681 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.53188 0.91704 0.23319 1.00000
  Tl4 Tl 0.96812 0.41703 0.26681 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.03188 0.58296 0.73319 1.00000
  Br1 Br 0.30413 0.83053 0.94788 1.00000
  Br2 Br 0.34346 0.78102 0.57961 1.00000
  Br3 Br 0.35525 0.56672 0.26491 1.00000
  Br4 Br 0.64475 0.43328 0.73509 1.00000
  Br5 Br 0.65654 0.21898 0.42039 1.00000
  Br6 Br 0.69587 0.16947 0.05212 1.00000
  Br7 Br 0.80413 0.66947 0.44788 1.00000
  Br8 Br 0.84346 0.71898 0.07961 1.00000
  Br9 Br 0.85525 0.93328 0.76491 1.00000
  Br10 Br 0.14475 0.06672 0.23509 1.00000
  Br11 Br 0.15654 0.28102 0.92039 1.00000
  Br12 Br 0.19587 0.33053 0.55212 1.00000

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