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CaTb5Pb4

Alexandria ALEX

Alex-ID: agm003658013 · Space group: C2/m (#12)

Basic Information

Formula
CaTb5Pb4
Alex-ID
agm003658013
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.31
ų
Cell a
3.6782
Å
Cell b
9.8459
Å
Cell c
9.0340
Å
α angle
90.47
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb5Pb4
Ca
1.00 · 10.0%
Tb
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3526
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-41.9620
eV
Raw total energy
-41.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_162_spg12

Decomposition

Tb4Pb3 Tb5Pb3 Ca2Pb

Computed at

2022-04-06 06:25:31.622635

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: agm003658013).

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 agm003658013
data_agm003658013
_cell_length_a     3.67819
_cell_length_b     9.84594
_cell_length_c     9.03405
_cell_angle_alpha  90.47479
_cell_angle_beta   101.74603
_cell_angle_gamma  90.00000
_cell_volume       320.30788
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.80913 0.61003 0.61827 1.00000
  Tb2 Tb 0.84679 0.23829 0.69358 1.00000
  Tb3 Tb 0.15321 0.76171 0.30642 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.19087 0.38997 0.38173 1.00000
  Pb1 Pb 0.31795 0.92884 0.63590 1.00000
  Pb2 Pb 0.97148 0.74974 0.94297 1.00000
  Pb3 Pb 0.68205 0.07116 0.36410 1.00000
  Pb4 Pb 0.02852 0.25026 0.05703 1.00000
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