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Np2TlH8

Alexandria ALEX

Alex-ID: agm006527652 · Space group: Immm (#71)

Basic Information

Formula
Np2TlH8
Alex-ID
agm006527652
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
104.61
ų
Cell a
3.7827
Å
Cell b
4.6539
Å
Cell c
6.6561
Å
α angle
110.46
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2TlH8
Np
2.00 · 18.2%
H
8.00 · 72.7%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-55.1948
eV
Raw total energy
-55.1948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
10.7139
Total magnetisation
6.8992
μB

Additional Information

Prototype ID

AB2C8_1215_spg2

Decomposition

TlH3 Tl NpH3

Computed at

2023-12-25 14:53:01

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: agm006527652).

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 agm006527652
data_agm006527652
_cell_length_a     3.78270
_cell_length_b     4.65388
_cell_length_c     6.65611
_cell_angle_alpha  110.46251
_cell_angle_beta   106.50820
_cell_angle_gamma  90.00000
_cell_volume       104.61129
_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 0.17024 0.67024 0.34048 1.00000
  Np2 Np 0.82976 0.32976 0.65952 1.00000
  H1 H 0.67332 0.91395 0.34665 1.00000
  H2 H 0.32668 0.56730 0.65335 1.00000
  H3 H 0.18859 0.18859 0.37719 1.00000
  H4 H 0.00000 0.29935 0.00000 1.00000
  H5 H 0.81141 0.81141 0.62281 1.00000
  H6 H 0.67332 0.43270 0.34665 1.00000
  H7 H 0.32668 0.08605 0.65335 1.00000
  H8 H 1.00000 0.70065 1.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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