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NpTl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007451790 · Space group: P-1 (#2)

Basic Information

Formula
NpTl(H4Pd)2
Alex-ID
agm007451790
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.62
ų
Cell a
5.2835
Å
Cell b
4.4660
Å
Cell c
6.0537
Å
α angle
113.46
°
β angle
108.75
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl(H4Pd)2
Np
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-51.4596
eV
Raw total energy
-51.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
10.8618
Total magnetisation
4.0441
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H4Pd TlHPd3 TlH3 NpH3

Computed at

2025-04-29 18:46:15

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: agm007451790).

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 agm007451790
data_agm007451790
_cell_length_a     5.28351
_cell_length_b     4.46598
_cell_length_c     6.05368
_cell_angle_alpha  113.45992
_cell_angle_beta   108.75499
_cell_angle_gamma  90.27882
_cell_volume       122.61758
_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 0.50001 0.50003 0.00002 1.00000
  Tl1 Tl 0.00001 0.00002 0.00003 1.00000
  H1 H 0.28020 0.47882 0.26745 1.00000
  H2 H 0.32698 0.86174 0.80294 1.00000
  H3 H 0.71980 0.52116 0.73252 1.00000
  H4 H 0.67300 0.13828 0.19707 1.00000
  H5 H 0.87841 0.75611 0.38578 1.00000
  H6 H 0.12158 0.24385 0.61420 1.00000
  H7 H 0.41109 0.99660 0.32655 1.00000
  H8 H 0.58890 0.00336 0.67345 1.00000
  Pd1 Pd 0.75719 0.14612 0.51942 1.00000
  Pd2 Pd 0.24283 0.85390 0.48058 1.00000
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