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Tb2CeNd8

Alexandria ALEX

Alex-ID: agm005993490 · Space group: Immm (#71)

Basic Information

Formula
Tb2CeNd8
Alex-ID
agm005993490
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.14
ų
Cell a
5.7221
Å
Cell b
8.2661
Å
Cell c
9.4794
Å
α angle
115.85
°
β angle
107.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeNd8
Tb
2.00 · 18.2%
Ce
1.00 · 9.1%
Nd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-52.0587
eV
Raw total energy
-52.0587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.2796
Total magnetisation
1.0848
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tb5Nd3 Nd Ce

Computed at

2023-09-25 11:32:29

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: agm005993490).

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 agm005993490
data_agm005993490
_cell_length_a     5.72211
_cell_length_b     8.26607
_cell_length_c     9.47937
_cell_angle_alpha  115.84861
_cell_angle_beta   107.56688
_cell_angle_gamma  90.00000
_cell_volume       380.13951
_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 0.19972 0.69971 0.39944 1.00000
  Tb2 Tb 0.80028 0.30029 0.60056 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.63527 0.84342 0.27054 1.00000
  Nd2 Nd 0.36475 0.57290 0.72949 1.00000
  Nd3 Nd 0.16262 0.16263 0.32524 1.00000
  Nd4 Nd 0.99999 0.28853 0.99999 1.00000
  Nd5 Nd 0.83738 0.83737 0.67476 1.00000
  Nd6 Nd 0.63525 0.42710 0.27051 1.00000
  Nd7 Nd 0.36473 0.15658 0.72946 1.00000
  Nd8 Nd 0.00001 0.71147 0.00001 1.00000
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