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Tb2Ce2Nd7

Alexandria ALEX

Alex-ID: agm005570068 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce2Nd7
Alex-ID
agm005570068
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.72
ų
Cell a
6.1175
Å
Cell b
8.1477
Å
Cell c
8.1477
Å
α angle
92.64
°
β angle
75.15
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2Nd7
Tb
2.00 · 18.2%
Ce
2.00 · 18.2%
Nd
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
0.1936
eV/atom
Corrected total energy
-52.4099
eV
Raw total energy
-52.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.5605
Total magnetisation
2.0212
μB

Additional Information

Prototype ID

A2B2C7_597_spg12

Decomposition

Tb5Nd3 Nd Ce

Computed at

2023-06-06 11:10:02.306447

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: agm005570068).

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 agm005570068
data_agm005570068
_cell_length_a     6.11752
_cell_length_b     8.14770
_cell_length_c     8.14770
_cell_angle_alpha  92.63923
_cell_angle_beta   75.15169
_cell_angle_gamma  75.15167
_cell_volume       376.71998
_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 0.57920 0.77618 0.77618 1.00000
  Tb2 Tb 0.42080 0.22382 0.22382 1.00000
  Ce1 Ce 0.50000 0.78296 0.21704 1.00000
  Ce2 Ce 0.50000 0.21704 0.78296 1.00000
  Nd1 Nd 0.18139 0.06954 0.58332 1.00000
  Nd2 Nd 0.81861 0.41668 0.93046 1.00000
  Nd3 Nd 0.81861 0.93046 0.41668 1.00000
  Nd4 Nd 0.18139 0.58332 0.06954 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.80340 0.41075 0.41075 1.00000
  Nd7 Nd 0.19660 0.58925 0.58925 1.00000
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