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Tb5NpP6

Alexandria ALEX

Alex-ID: agm006129237 · Space group: C2/m (#12)

Basic Information

Formula
Tb5NpP6
Alex-ID
agm006129237
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.96
ų
Cell a
6.9488
Å
Cell b
6.9488
Å
Cell c
6.9478
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NpP6
Np
1.00 · 8.3%
P
6.00 · 50.0%
Tb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.4833
eV/atom
Corrected total energy
-86.3610
eV
Raw total energy
-86.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
11.8024
Total magnetisation
3.5432
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TbNp2P3 TbP

Computed at

2023-09-03 16:33:23.349575

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: agm006129237).

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 agm006129237
data_agm006129237
_cell_length_a     6.94880
_cell_length_b     6.94880
_cell_length_c     6.94777
_cell_angle_alpha  99.58314
_cell_angle_beta   99.58315
_cell_angle_gamma  120.00010
_cell_volume       273.95596
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.40976 0.08229 0.24708 1.00000
  P2 P 0.91771 0.59024 0.75292 1.00000
  P3 P 0.24507 0.24507 0.75381 1.00000
  P4 P 0.75493 0.75493 0.24619 1.00000
  P5 P 0.08229 0.40976 0.24708 1.00000
  P6 P 0.59024 0.91771 0.75292 1.00000
  Tb1 Tb 0.83192 0.16808 0.50000 1.00000
  Tb2 Tb 0.66632 0.33368 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.33368 0.66632 1.00000 1.00000
  Tb5 Tb 0.16808 0.83192 0.50000 1.00000
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