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NpTl(H3Pt)2

Alexandria ALEX

Alex-ID: agm007719087 · Space group: C2/c (#15)

Basic Information

Formula
NpTl(H3Pt)2
Alex-ID
agm007719087
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.63
ų
Cell a
6.6138
Å
Cell b
6.6138
Å
Cell c
5.9985
Å
α angle
77.25
°
β angle
77.25
°
γ angle
111.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl(H3Pt)2
Np
2.00 · 10.0%
Tl
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-95.3778
eV
Raw total energy
-95.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.7321
Total magnetisation
8.0796
μB

Additional Information

Prototype ID

ABC2D6_675_spg15

Decomposition

Np(HPt)3 TlH3 NpH3

Computed at

2024-03-05 18:25:06.616469

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: agm007719087).

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 agm007719087
data_agm007719087
_cell_length_a     6.61380
_cell_length_b     6.61380
_cell_length_c     5.99849
_cell_angle_alpha  77.24821
_cell_angle_beta   77.24821
_cell_angle_gamma  111.47084
_cell_volume       224.63184
_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 0.86778 0.13222 0.75000 1.00000
  Np2 Np 0.13222 0.86778 0.25000 1.00000
  Tl1 Tl 0.41956 0.58044 0.75000 1.00000
  Tl2 Tl 0.58044 0.41956 0.25000 1.00000
  H1 H 0.42497 0.90608 0.90642 1.00000
  H2 H 0.09392 0.57503 0.59358 1.00000
  H3 H 0.57503 0.09392 0.09358 1.00000
  H4 H 0.90608 0.42497 0.40642 1.00000
  H5 H 0.11031 0.17747 0.36719 1.00000
  H6 H 0.82253 0.88969 0.13281 1.00000
  H7 H 0.88969 0.82253 0.63281 1.00000
  H8 H 0.17747 0.11031 0.86719 1.00000
  H9 H 0.59221 0.26290 0.68245 1.00000
  H10 H 0.73710 0.40779 0.81755 1.00000
  H11 H 0.40779 0.73710 0.31755 1.00000
  H12 H 0.26290 0.59221 0.18245 1.00000
  Pt1 Pt 0.04678 0.36126 0.18320 1.00000
  Pt2 Pt 0.63874 0.95322 0.31680 1.00000
  Pt3 Pt 0.95322 0.63874 0.81680 1.00000
  Pt4 Pt 0.36126 0.04678 0.68320 1.00000
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