Navigation

HEAS Data Platform · Materials Science Database

Np2TaRh9

Alexandria ALEX

Alex-ID: agm044298201 · Space group: P4/mmm (#123)

Basic Information

Formula
Np2TaRh9
Alex-ID
agm044298201
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
189.46
ų
Cell a
3.9731
Å
Cell b
3.9731
Å
Cell c
12.0021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2TaRh9
Np
2.00 · 16.7%
Ta
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.4632
eV/atom
Corrected total energy
-109.4553
eV
Raw total energy
-109.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0392
Total magnetisation
2.8177
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

NpRh3 TaRh3

Computed at

2024-11-08 19:58:54.051562

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: agm044298201).

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 agm044298201
data_agm044298201
_cell_length_a     3.97314
_cell_length_b     3.97314
_cell_length_c     12.00206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.46245
_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 0.50000 0.50000 0.33214 1.00000
  Np2 Np 0.50000 0.50000 0.66786 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.32796 1.00000
  Rh3 Rh 0.00000 0.00000 0.67204 1.00000
  Rh4 Rh 0.00000 0.50000 0.15837 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.00000 0.50000 0.84163 1.00000
  Rh7 Rh 0.50000 0.00000 0.15837 1.00000
  Rh8 Rh 0.50000 0.00000 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.84163 1.00000
Get direct link