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TmNp6HPd2

Alexandria ALEX

Alex-ID: agm007699664 · Space group: C2/m (#12)

Basic Information

Formula
TmNp6HPd2
Alex-ID
agm007699664
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.50
ų
Cell a
6.3518
Å
Cell b
6.3518
Å
Cell c
7.2087
Å
α angle
62.67
°
β angle
62.67
°
γ angle
49.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp6HPd2
Tm
1.00 · 10.0%
Np
6.00 · 60.0%
H
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5986
eV/atom
Formation energy
0.2564
eV/atom
Corrected total energy
-93.1777
eV
Raw total energy
-93.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.9983
Total magnetisation
13.2626
μB

Additional Information

Prototype ID

ABC2D6_1614_spg2

Decomposition

Tm2HPd6 TmH2 Np

Computed at

2024-05-29 12:06:15.214467

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: agm007699664).

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 agm007699664
data_agm007699664
_cell_length_a     6.35178
_cell_length_b     6.35178
_cell_length_c     7.20871
_cell_angle_alpha  62.66643
_cell_angle_beta   62.66643
_cell_angle_gamma  49.38268
_cell_volume       190.49935
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.71103 0.71103 0.54085 1.00000
  Np2 Np 0.54287 0.07172 0.79989 1.00000
  Np3 Np 0.92828 0.45713 0.20011 1.00000
  Np4 Np 0.07172 0.54287 0.79989 1.00000
  Np5 Np 0.45713 0.92828 0.20011 1.00000
  Np6 Np 0.28897 0.28897 0.45915 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.02979 0.02979 0.79498 1.00000
  Pd2 Pd 0.97021 0.97021 0.20502 1.00000
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