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Tm8NpH4

Alexandria ALEX

Alex-ID: agm097542274 · Space group: Cm (#8)

Basic Information

Formula
Tm8NpH4
Alex-ID
agm097542274
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
272.10
ų
Cell a
3.4968
Å
Cell b
9.3894
Å
Cell c
9.3802
Å
α angle
115.46
°
β angle
79.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8NpH4
Tm
8.00 · 61.5%
Np
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-0.1924
eV/atom
Corrected total energy
-64.1731
eV
Raw total energy
-64.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.7390
Total magnetisation
-5.5631
μB

Additional Information

Prototype ID

AB4C8_123_spg12

Decomposition

Tm Np TmH2

Computed at

2025-06-16 00:46:49

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: agm097542274).

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 agm097542274
data_agm097542274
_cell_length_a     3.49676
_cell_length_b     9.38940
_cell_length_c     9.38021
_cell_angle_alpha  115.46315
_cell_angle_beta   79.28317
_cell_angle_gamma  90.00366
_cell_volume       272.09951
_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 0.33792 0.61559 0.01511 1.00000
  Tm2 Tm 0.19122 0.27300 0.30986 1.00000
  Tm3 Tm 0.52549 0.28255 0.64192 1.00000
  Tm4 Tm 0.04014 0.94440 0.61231 1.00000
  Tm5 Tm 0.70986 0.95595 0.27348 1.00000
  Tm6 Tm 0.67189 0.61965 0.34745 1.00000
  Tm7 Tm 0.00255 0.62056 0.68732 1.00000
  Tm8 Tm 0.85408 0.28188 0.98423 1.00000
  Np1 Np 0.37374 0.94431 0.94539 1.00000
  H1 H 0.78091 0.11961 0.13141 1.00000
  H2 H 0.79916 0.53986 0.09259 1.00000
  H3 H 0.09906 0.68578 0.49354 1.00000
  H4 H 0.11399 0.11685 0.46539 1.00000
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