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Tb3Er3TcPb2

Alexandria ALEX

Alex-ID: agm033447263 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Er3TcPb2
Alex-ID
agm033447263
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
252.03
ų
Cell a
8.1337
Å
Cell b
8.1337
Å
Cell c
4.3989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er3TcPb2
Tb
3.00 · 33.3%
Er
3.00 · 33.3%
Tc
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.3666
eV/atom
Corrected total energy
-48.6672
eV
Raw total energy
-48.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9939
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb3Er2Pb3 Er3Tc Tb5Pb3 ErTc2

Computed at

2024-12-12 08:34:25

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: agm033447263).

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 agm033447263
data_agm033447263
_cell_length_a     8.13366
_cell_length_b     8.13366
_cell_length_c     4.39887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.02502
_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 0.60187 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.60187 0.50000 1.00000
  Tb3 Tb 0.39813 0.39813 0.50000 1.00000
  Er1 Er 0.76281 0.76281 0.00000 1.00000
  Er2 Er 0.00000 0.23719 0.00000 1.00000
  Er3 Er 0.23719 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
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