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BaTc2Pb

Alexandria ALEX

Alex-ID: agm002895860 · Space group: I-42d (#122)

Basic Information

Formula
BaTc2Pb
Alex-ID
agm002895860
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
233.09
ų
Cell a
4.8669
Å
Cell b
4.8669
Å
Cell c
10.4248
Å
α angle
76.50
°
β angle
76.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTc2Pb
Pb
2.00 · 25.0%
Ba
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0910
eV/atom
Formation energy
0.7968
eV/atom
Corrected total energy
-46.3520
eV
Raw total energy
-46.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.5747
Total magnetisation
0.6182
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Tc BaPb

Computed at

2023-03-27 00:02:32.486706

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: agm002895860).

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 agm002895860
data_agm002895860
_cell_length_a     4.86691
_cell_length_b     4.86691
_cell_length_c     10.42478
_cell_angle_alpha  76.50091
_cell_angle_beta   76.50091
_cell_angle_gamma  90.00000
_cell_volume       233.08724
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.83024 0.12500 0.25000 1.00000
  Tc2 Tc 0.91976 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.16976 0.75000 1.00000
  Tc4 Tc 0.87500 0.08024 0.75000 1.00000
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