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TbCeNd5

Alexandria ALEX

Alex-ID: agm005807756 · Space group: Immm (#71)

Basic Information

Formula
TbCeNd5
Alex-ID
agm005807756
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.03
ų
Cell a
5.7888
Å
Cell b
7.9255
Å
Cell c
7.9255
Å
α angle
66.53
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeNd5
Tb
1.00 · 14.3%
Ce
1.00 · 14.3%
Nd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.8801
eV/atom
Formation energy
0.8791
eV/atom
Corrected total energy
-28.2744
eV
Raw total energy
-28.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
15.6366
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

Tb5Nd3 Nd Ce

Computed at

2023-07-13 21:42:47.089955

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: agm005807756).

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 agm005807756
data_agm005807756
_cell_length_a     5.78880
_cell_length_b     7.92550
_cell_length_c     7.92550
_cell_angle_alpha  66.52702
_cell_angle_beta   68.57811
_cell_angle_gamma  68.57812
_cell_volume       300.02540
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75640 0.24369 0.24369 1.00000
  Nd2 Nd 1.00000 0.31641 0.68359 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.68359 0.31641 1.00000
  Nd5 Nd 0.24360 0.75631 0.75631 1.00000
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