Navigation

HEAS Data Platform · Materials Science Database

Tb(HoNp2)2

Alexandria ALEX

Alex-ID: agm011284031 · Space group: C2/m (#12)

Basic Information

Formula
Tb(HoNp2)2
Alex-ID
agm011284031
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.07
ų
Cell a
3.3004
Å
Cell b
3.3004
Å
Cell c
17.9309
Å
α angle
81.06
°
β angle
81.06
°
γ angle
62.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoNp2)2
Tb
1.00 · 14.3%
Ho
2.00 · 28.6%
Np
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2702
eV/atom
Formation energy
0.2684
eV/atom
Corrected total energy
-63.6738
eV
Raw total energy
-63.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5422_spg1

Decomposition

Tb2Ho7 Tb2Ho Np

Computed at

2024-03-11 18:43:58.930517

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: agm011284031).

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 agm011284031
data_agm011284031
_cell_length_a     3.30040
_cell_length_b     3.30040
_cell_length_c     17.93092
_cell_angle_alpha  81.06097
_cell_angle_beta   81.06097
_cell_angle_gamma  62.96882
_cell_volume       171.06676
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.44226 0.44226 0.33267 1.00000
  Ho2 Ho 0.55774 0.55774 0.66733 1.00000
  Np1 Np 0.36982 0.36982 0.06856 1.00000
  Np2 Np 0.63018 0.63018 0.93144 1.00000
  Np3 Np 0.15815 0.15815 0.83433 1.00000
  Np4 Np 0.84185 0.84185 0.16567 1.00000
Get direct link