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Tb3NdC8

Alexandria ALEX

Alex-ID: agm005972040 · Space group: I-42m (#121)

Basic Information

Formula
Tb3NdC8
Alex-ID
agm005972040
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
190.18
ų
Cell a
6.3025
Å
Cell b
6.3165
Å
Cell c
6.3027
Å
α angle
66.08
°
β angle
79.21
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdC8
Tb
3.00 · 25.0%
Nd
1.00 · 8.3%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3476
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-90.8859
eV
Raw total energy
-90.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.4421
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_135_spg121

Decomposition

Nd2C3 Tb4C7 C

Computed at

2023-09-07 20:04:41.229748

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: agm005972040).

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 agm005972040
data_agm005972040
_cell_length_a     6.30252
_cell_length_b     6.31648
_cell_length_c     6.30268
_cell_angle_alpha  66.07640
_cell_angle_beta   79.21102
_cell_angle_gamma  113.92270
_cell_volume       190.18058
_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 0.74773 0.49999 0.75232 1.00000
  Tb2 Tb 0.24774 0.50001 0.25231 1.00000
  Tb3 Tb 0.50019 1.00000 0.49984 1.00000
  Nd1 Nd 0.00005 1.00000 0.00001 1.00000
  C1 C 0.08891 1.00000 0.57295 1.00000
  C2 C 0.57428 0.66277 0.42573 1.00000
  C3 C 0.91151 0.33723 0.08850 1.00000
  C4 C 0.42709 0.00000 0.91110 1.00000
  C5 C 0.87974 1.00000 0.60013 1.00000
  C6 C 0.60247 0.48190 0.39754 1.00000
  C7 C 0.12057 0.51810 0.87944 1.00000
  C8 C 0.39990 0.00000 0.12027 1.00000
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