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YTm7Pb4

Alexandria ALEX

Alex-ID: agm003665249 · Space group: C2/m (#12)

Basic Information

Formula
YTm7Pb4
Alex-ID
agm003665249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.66
ų
Cell a
5.6919
Å
Cell b
10.3028
Å
Cell c
6.9993
Å
α angle
80.28
°
β angle
66.01
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm7Pb4
Y
1.00 · 8.3%
Tm
7.00 · 58.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4367
eV/atom
Formation energy
-0.0220
eV/atom
Corrected total energy
-52.8614
eV
Raw total energy
-52.8614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
14.2207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Y3Tm2Pb3 Tm5Pb3 Tm

Computed at

2022-05-04 05:41:49.455793

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: agm003665249).

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 agm003665249
data_agm003665249
_cell_length_a     5.69193
_cell_length_b     10.30277
_cell_length_c     6.99935
_cell_angle_alpha  80.28375
_cell_angle_beta   66.00831
_cell_angle_gamma  73.96449
_cell_volume       359.66181
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.78388 0.89941 0.53283 1.00000
  Tm2 Tm 0.21612 0.10059 0.46717 1.00000
  Tm3 Tm 0.03841 0.62454 0.29864 1.00000
  Tm4 Tm 0.96159 0.37546 0.70136 1.00000
  Tm5 Tm 0.34405 0.56893 0.74298 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.65595 0.43107 0.25702 1.00000
  Pb1 Pb 0.59001 0.21329 0.60669 1.00000
  Pb2 Pb 0.40999 0.78671 0.39331 1.00000
  Pb3 Pb 0.70914 0.67831 0.90341 1.00000
  Pb4 Pb 0.29086 0.32169 0.09659 1.00000
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