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Tb2Ce2NpRu4

Alexandria ALEX

Alex-ID: agm004565616 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce2NpRu4
Alex-ID
agm004565616
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.64
ų
Cell a
4.3321
Å
Cell b
8.4785
Å
Cell c
8.4785
Å
α angle
41.41
°
β angle
86.83
°
γ angle
86.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2NpRu4
Tb
2.00 · 22.2%
Ce
2.00 · 22.2%
Np
1.00 · 11.1%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-73.6025
eV
Raw total energy
-73.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.6176
Total magnetisation
2.9761
μB

Additional Information

Prototype ID

AB2C2D4_434_spg12

Decomposition

Tb2CeRu2 Tb2NpRu3 CeRu Np

Computed at

2022-06-19 22:33:04.022196

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: agm004565616).

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 agm004565616
data_agm004565616
_cell_length_a     4.33208
_cell_length_b     8.47846
_cell_length_c     8.47846
_cell_angle_alpha  41.41382
_cell_angle_beta   86.83388
_cell_angle_gamma  86.83388
_cell_volume       205.63526
_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 0.24669 0.78316 0.78316 1.00000
  Tb2 Tb 0.75331 0.21684 0.21684 1.00000
  Ce1 Ce 0.23453 0.41954 0.41954 1.00000
  Ce2 Ce 0.76547 0.58046 0.58046 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.26768 0.36199 0.87337 1.00000
  Ru2 Ru 0.73232 0.12663 0.63801 1.00000
  Ru3 Ru 0.73232 0.63801 0.12663 1.00000
  Ru4 Ru 0.26768 0.87337 0.36199 1.00000
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