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Tb2Ce3NdSe6

Alexandria ALEX

Alex-ID: agm042137196 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce3NdSe6
Alex-ID
agm042137196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.10
ų
Cell a
9.3339
Å
Cell b
9.3339
Å
Cell c
8.3790
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3NdSe6
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
Nd
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.8124
eV/atom
Corrected total energy
-74.5309
eV
Raw total energy
-74.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.6602
Total magnetisation
2.8513
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeNdSe2 Tb3Ce2Se5 Ce2NdSe3

Computed at

2024-12-12 01:30:46

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: agm042137196).

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 agm042137196
data_agm042137196
_cell_length_a     9.33391
_cell_length_b     9.33391
_cell_length_c     8.37899
_cell_angle_alpha  77.01352
_cell_angle_beta   102.98648
_cell_angle_gamma  154.29493
_cell_volume       308.10102
_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 0.16575 0.83425 0.33148 1.00000
  Tb2 Tb 0.83425 0.16575 0.66852 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83448 0.16552 0.16514 1.00000
  Ce3 Ce 0.16552 0.83448 0.83486 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66963 0.33037 0.57872 1.00000
  Se2 Se 0.33254 0.66746 0.90872 1.00000
  Se3 Se 0.33037 0.66963 0.42128 1.00000
  Se4 Se 0.99729 0.00271 0.74982 1.00000
  Se5 Se 0.00271 0.99729 0.25018 1.00000
  Se6 Se 0.66746 0.33254 0.09128 1.00000
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