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Tb(ErPb)3

Alexandria ALEX

Alex-ID: agm044646291 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Tb(ErPb)3
Alex-ID
agm044646291
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
818.44
ų
Cell a
9.3539
Å
Cell b
9.3539
Å
Cell c
9.3539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ErPb)3
Tb
4.00 · 14.3%
Er
12.00 · 42.9%
Pb
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5144
eV/atom
Corrected total energy
-132.1864
eV
Raw total energy
-132.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_4_spg198

Decomposition

Er5Pb4 Tb2Er3Pb4 Er5Pb3

Computed at

2024-12-09 20:28:18

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: agm044646291).

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 agm044646291
data_agm044646291
_cell_length_a     9.35395
_cell_length_b     9.35395
_cell_length_c     9.35395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       818.43553
_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 0.06908 0.56908 0.93092 1.00000
  Tb2 Tb 0.93092 0.06908 0.56908 1.00000
  Tb3 Tb 0.43092 0.43092 0.43092 1.00000
  Tb4 Tb 0.56908 0.93092 0.06908 1.00000
  Er1 Er 0.82040 0.32040 0.17960 1.00000
  Er2 Er 0.92754 0.92754 0.92754 1.00000
  Er3 Er 0.82094 0.67906 0.32094 1.00000
  Er4 Er 0.17960 0.82040 0.32040 1.00000
  Er5 Er 0.17906 0.17906 0.17906 1.00000
  Er6 Er 0.32094 0.82094 0.67906 1.00000
  Er7 Er 0.07246 0.42754 0.57246 1.00000
  Er8 Er 0.32040 0.17960 0.82040 1.00000
  Er9 Er 0.67906 0.32094 0.82094 1.00000
  Er10 Er 0.67960 0.67960 0.67960 1.00000
  Er11 Er 0.57246 0.07246 0.42754 1.00000
  Er12 Er 0.42754 0.57246 0.07246 1.00000
  Pb1 Pb 0.74733 0.62442 0.00048 1.00000
  Pb2 Pb 0.87558 0.99952 0.24733 1.00000
  Pb3 Pb 0.00048 0.74733 0.62442 1.00000
  Pb4 Pb 0.12442 0.49952 0.25267 1.00000
  Pb5 Pb 0.25267 0.12442 0.49952 1.00000
  Pb6 Pb 0.24733 0.87558 0.99952 1.00000
  Pb7 Pb 0.99952 0.24733 0.87558 1.00000
  Pb8 Pb 0.37558 0.50048 0.75267 1.00000
  Pb9 Pb 0.49952 0.25267 0.12442 1.00000
  Pb10 Pb 0.62442 0.00048 0.74733 1.00000
  Pb11 Pb 0.75267 0.37558 0.50048 1.00000
  Pb12 Pb 0.50048 0.75267 0.37558 1.00000
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