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Tb2Np5Rh2

Alexandria ALEX

Alex-ID: agm010045867 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Np5Rh2
Alex-ID
agm010045867
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.64
ų
Cell a
3.4269
Å
Cell b
4.7561
Å
Cell c
12.0155
Å
α angle
102.15
°
β angle
84.84
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np5Rh2
Tb
2.00 · 22.2%
Np
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-89.6669
eV
Raw total energy
-89.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
18.8125
Total magnetisation
2.9749
μB

Additional Information

Prototype ID

A2B2C5_1717_spg12

Decomposition

Np TbRh

Computed at

2024-03-31 23:03:46

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: agm010045867).

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 agm010045867
data_agm010045867
_cell_length_a     3.42686
_cell_length_b     4.75610
_cell_length_c     12.01549
_cell_angle_alpha  102.14831
_cell_angle_beta   84.84485
_cell_angle_gamma  89.97725
_cell_volume       190.63722
_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 0.03601 0.69153 0.37695 1.00000
  Tb2 Tb 0.96399 0.30847 0.62305 1.00000
  Np1 Np 0.68926 0.54582 0.91025 1.00000
  Np2 Np 0.31074 0.45418 0.08975 1.00000
  Np3 Np 0.41433 0.87214 0.80130 1.00000
  Np4 Np 0.58567 0.12786 0.19870 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.52865 0.20823 0.41422 1.00000
  Rh2 Rh 0.47135 0.79177 0.58578 1.00000
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