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Tc2H5Pb2

Alexandria ALEX

Alex-ID: agm007135633 · Space group: Imma (#74)

Basic Information

Formula
Tc2H5Pb2
Alex-ID
agm007135633
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
195.66
ų
Cell a
7.8442
Å
Cell b
7.8442
Å
Cell c
7.8442
Å
α angle
143.71
°
β angle
136.30
°
γ angle
58.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H5Pb2
Tc
4.00 · 22.2%
H
10.00 · 55.6%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3895
eV/atom
Formation energy
0.3118
eV/atom
Corrected total energy
-83.0823
eV
Raw total energy
-83.0823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.3934
Total magnetisation
0.9418
μB

Additional Information

Prototype ID

A2B2C5_249_spg46

Decomposition

H6Pb Tc4H3 Pb

Computed at

2024-01-27 21:41:24.886134

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: agm007135633).

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 agm007135633
data_agm007135633
_cell_length_a     7.84420
_cell_length_b     7.84420
_cell_length_c     7.84420
_cell_angle_alpha  143.70924
_cell_angle_beta   136.30079
_cell_angle_gamma  58.06206
_cell_volume       195.65750
_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
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.73227 0.25000 0.48227 1.00000
  Tc4 Tc 0.26773 0.75000 0.51773 1.00000
  H1 H 0.73729 0.23729 0.00000 1.00000
  H2 H 0.26271 0.26271 0.50000 1.00000
  H3 H 0.73729 0.73729 0.50000 1.00000
  H4 H 0.26271 0.76271 0.00000 1.00000
  H5 H 0.50733 0.12664 0.38069 1.00000
  H6 H 0.49267 0.87336 0.61931 1.00000
  H7 H 0.24595 0.62664 0.61931 1.00000
  H8 H 0.75405 0.37336 0.38069 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.69140 0.63090 0.06049 1.00000
  Pb2 Pb 0.30860 0.36910 0.93951 1.00000
  Pb3 Pb 0.07041 0.13090 0.93951 1.00000
  Pb4 Pb 0.92959 0.86910 0.06049 1.00000
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