Navigation

HEAS Data Platform · Materials Science Database

Tb2NpSi4

Alexandria ALEX

Alex-ID: agm014170290 · Space group: Immm (#71)

Basic Information

Formula
Tb2NpSi4
Alex-ID
agm014170290
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.71
ų
Cell a
3.8664
Å
Cell b
4.2341
Å
Cell c
9.2338
Å
α angle
103.23
°
β angle
102.08
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NpSi4
Tb
2.00 · 28.6%
Np
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-47.9346
eV
Raw total energy
-47.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.3670
Total magnetisation
3.8170
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Tb10Si17 NpSi TbSi

Computed at

2024-12-04 12:37:46

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: agm014170290).

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 agm014170290
data_agm014170290
_cell_length_a     3.86645
_cell_length_b     4.23409
_cell_length_c     9.23380
_cell_angle_alpha  103.23423
_cell_angle_beta   102.07513
_cell_angle_gamma  90.00695
_cell_volume       143.71181
_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 0.18192 0.18208 0.36446 1.00000
  Tb2 Tb 0.81808 0.81792 0.63554 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.35345 0.35359 0.70642 1.00000
  Si2 Si 0.64655 0.64641 0.29358 1.00000
  Si3 Si 0.93486 0.43497 0.86952 1.00000
  Si4 Si 0.06514 0.56503 0.13048 1.00000
Get direct link