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Tb2PbAu

Alexandria ALEX

Alex-ID: agm005758255 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2PbAu
Alex-ID
agm005758255
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
221.27
ų
Cell a
4.9822
Å
Cell b
3.7626
Å
Cell c
11.9525
Å
α angle
99.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PbAu
Tb
4.00 · 50.0%
Pb
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-37.1043
eV
Raw total energy
-37.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Tb2PbAu2 Tb5Pb4 TbAu

Computed at

2023-07-13 15:37:13.012339

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: agm005758255).

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 agm005758255
data_agm005758255
_cell_length_a     4.98220
_cell_length_b     3.76263
_cell_length_c     11.95250
_cell_angle_alpha  99.05597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.27062
_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 0.75000 0.66886 0.33773 1.00000
  Tb2 Tb 0.25000 0.33114 0.66227 1.00000
  Tb3 Tb 0.75000 0.94057 0.88114 1.00000
  Tb4 Tb 0.25000 0.05943 0.11886 1.00000
  Pb1 Pb 0.25000 0.19459 0.38919 1.00000
  Pb2 Pb 0.75000 0.80541 0.61081 1.00000
  Au1 Au 0.25000 0.45899 0.91798 1.00000
  Au2 Au 0.75000 0.54101 0.08202 1.00000
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