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Tb2Nd2Pb2C

Alexandria ALEX

Alex-ID: agm024432564 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Pb2C
Alex-ID
agm024432564
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.96
ų
Cell a
9.0084
Å
Cell b
9.0084
Å
Cell c
9.0084
Å
α angle
148.50
°
β angle
148.50
°
γ angle
45.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Pb2C
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Pb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5621
eV/atom
Corrected total energy
-39.3755
eV
Raw total energy
-39.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2155
eV
DOS at Fermi level
0.3992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tb2Nd2Pb2C

Computed at

2024-09-13 11:13:37.403150

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: agm024432564).

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 agm024432564
data_agm024432564
_cell_length_a     9.00843
_cell_length_b     9.00843
_cell_length_c     9.00843
_cell_angle_alpha  148.49898
_cell_angle_beta   148.49898
_cell_angle_gamma  45.14930
_cell_volume       198.95948
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.15959 0.15959 0.00000 1.00000
  Nd2 Nd 0.84041 0.84041 0.00000 1.00000
  Pb1 Pb 0.36152 0.36152 0.00000 1.00000
  Pb2 Pb 0.63848 0.63848 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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