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Y4TcPb

Alexandria ALEX

Alex-ID: agm005804311 · Space group: C2/c (#15)

Basic Information

Formula
Y4TcPb
Alex-ID
agm005804311
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
346.19
ų
Cell a
6.2233
Å
Cell b
8.1236
Å
Cell c
8.1236
Å
α angle
112.66
°
β angle
103.04
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TcPb
Y
8.00 · 66.7%
Tc
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-83.2711
eV
Raw total energy
-83.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
11.7981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y3Tc YTc2 Y5Pb3

Computed at

2023-07-31 15:23:34.791996

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: agm005804311).

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 agm005804311
data_agm005804311
_cell_length_a     6.22332
_cell_length_b     8.12364
_cell_length_c     8.12364
_cell_angle_alpha  112.66227
_cell_angle_beta   103.03789
_cell_angle_gamma  103.03776
_cell_volume       346.19266
_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
  Y1 Y 0.84061 0.65144 0.79374 1.00000
  Y2 Y 0.06521 0.94200 0.27782 1.00000
  Y3 Y 0.65939 0.20626 0.34856 1.00000
  Y4 Y 0.43479 0.72218 0.05800 1.00000
  Y5 Y 0.56521 0.27782 0.94200 1.00000
  Y6 Y 0.34061 0.79374 0.65144 1.00000
  Y7 Y 0.93479 0.05800 0.72218 1.00000
  Y8 Y 0.15939 0.34856 0.20626 1.00000
  Tc1 Tc 0.24999 0.00045 0.99955 1.00000
  Tc2 Tc 0.75001 0.99955 0.00045 1.00000
  Pb1 Pb 0.75000 0.62942 0.37058 1.00000
  Pb2 Pb 0.25000 0.37058 0.62942 1.00000
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