Navigation

HEAS Data Platform · Materials Science Database

TbCe3(NpS3)2

Alexandria ALEX

Alex-ID: agm034340778 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(NpS3)2
Alex-ID
agm034340778
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.09
ų
Cell a
8.8645
Å
Cell b
8.8645
Å
Cell c
7.9018
Å
α angle
77.19
°
β angle
102.81
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(NpS3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.1584
eV/atom
Corrected total energy
-98.9808
eV
Raw total energy
-95.0001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.4763
Total magnetisation
10.0624
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ce3NpS4 CeNpS2 Tb5S6 Np2S

Computed at

2025-02-28 20:56:09

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: agm034340778).

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 agm034340778
data_agm034340778
_cell_length_a     8.86450
_cell_length_b     8.86450
_cell_length_c     7.90180
_cell_angle_alpha  77.19442
_cell_angle_beta   102.80558
_cell_angle_gamma  154.10252
_cell_volume       264.08719
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16688 0.83312 0.33297 1.00000
  Ce3 Ce 0.83312 0.16688 0.66703 1.00000
  Np1 Np 0.16681 0.83319 0.83357 1.00000
  Np2 Np 0.83319 0.16681 0.16643 1.00000
  S1 S 0.66424 0.33576 0.58867 1.00000
  S2 S 0.33096 0.66904 0.92372 1.00000
  S3 S 0.33576 0.66424 0.41133 1.00000
  S4 S 0.99836 0.00164 0.25480 1.00000
  S5 S 0.00164 0.99836 0.74520 1.00000
  S6 S 0.66904 0.33096 0.07628 1.00000
Get direct link