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TbHo2NpO8

Alexandria ALEX

Alex-ID: agm004907259 · Space group: P2/m (#10)

Basic Information

Formula
TbHo2NpO8
Alex-ID
agm004907259
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
153.00
ų
Cell a
3.8511
Å
Cell b
5.3641
Å
Cell c
7.4177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2NpO8
Tb
1.00 · 8.3%
Ho
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-3.6777
eV/atom
Corrected total energy
-110.5281
eV
Raw total energy
-104.9097
eV

Electronic Structure

Indirect band gap
0.1062
eV
Direct band gap
0.4391
eV
DOS at Fermi level
1.5443
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Ho6NpO12 TbO2 TbNpO5

Computed at

2023-01-09 06:31:55.329410

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: agm004907259).

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 agm004907259
data_agm004907259
_cell_length_a     3.85112
_cell_length_b     5.36409
_cell_length_c     7.41768
_cell_angle_alpha  90.00021
_cell_angle_beta   89.99983
_cell_angle_gamma  93.18244
_cell_volume       152.99625
_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 0.50000 0.50000 0.74098 1.00000
  Ho2 Ho 0.50000 0.50000 0.25902 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02168 0.76119 0.22313 1.00000
  O2 O 0.53477 0.77297 0.00000 1.00000
  O3 O 0.97832 0.23879 0.22313 1.00000
  O4 O 0.97832 0.23881 0.77687 1.00000
  O5 O 0.46523 0.22703 1.00000 1.00000
  O6 O 0.02168 0.76121 0.77687 1.00000
  O7 O 0.49835 0.74632 0.50000 1.00000
  O8 O 0.50165 0.25368 0.50000 1.00000
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