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Tb3CeNd6

Alexandria ALEX

Alex-ID: agm006012702 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb3CeNd6
Alex-ID
agm006012702
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
695.48
ų
Cell a
5.6948
Å
Cell b
10.1115
Å
Cell c
12.4776
Å
α angle
90.00
°
β angle
104.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CeNd6
Tb
6.00 · 30.0%
Ce
2.00 · 10.0%
Nd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
0.2206
eV/atom
Corrected total energy
-92.5173
eV
Raw total energy
-92.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0095
Total magnetisation
0.9740
μB

Additional Information

Prototype ID

AB3C6_650_spg14

Decomposition

Tb5Nd3 Nd Ce

Computed at

2023-09-14 02:17:29

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: agm006012702).

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 agm006012702
data_agm006012702
_cell_length_a     5.69482
_cell_length_b     10.11147
_cell_length_c     12.47764
_cell_angle_alpha  90.00000
_cell_angle_beta   104.54299
_cell_angle_gamma  90.00000
_cell_volume       695.47948
_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 0.44464 0.16698 0.86295 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.55536 0.83302 0.13705 1.00000
  Tb4 Tb 0.94464 0.33302 0.36295 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.05536 0.66698 0.63705 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.43518 0.83149 0.85467 1.00000
  Nd2 Nd 0.49814 0.81435 0.50047 1.00000
  Nd3 Nd 0.34852 0.49898 0.23617 1.00000
  Nd4 Nd 0.65148 0.50102 0.76383 1.00000
  Nd5 Nd 0.50186 0.18565 0.49953 1.00000
  Nd6 Nd 0.56482 0.16851 0.14533 1.00000
  Nd7 Nd 0.93518 0.66851 0.35467 1.00000
  Nd8 Nd 0.99814 0.68565 0.00047 1.00000
  Nd9 Nd 0.84852 0.00102 0.73617 1.00000
  Nd10 Nd 0.15148 0.99898 0.26383 1.00000
  Nd11 Nd 0.00186 0.31435 0.99953 1.00000
  Nd12 Nd 0.06482 0.33149 0.64533 1.00000
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