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Y(TmPb)5

Alexandria ALEX

Alex-ID: agm003672882 · Space group: C2/m (#12)

Basic Information

Formula
Y(TmPb)5
Alex-ID
agm003672882
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.61
ų
Cell a
6.2168
Å
Cell b
8.3789
Å
Cell c
7.3121
Å
α angle
102.08
°
β angle
90.00
°
γ angle
111.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmPb)5
Y
1.00 · 9.1%
Tm
5.00 · 45.5%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-49.8520
eV
Raw total energy
-49.8520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
8.3301
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Tm6Pb5 Y2Tm3Pb4 TmPb

Computed at

2022-04-11 08:32:08.485707

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: agm003672882).

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 agm003672882
data_agm003672882
_cell_length_a     6.21682
_cell_length_b     8.37888
_cell_length_c     7.31210
_cell_angle_alpha  102.08078
_cell_angle_beta   90.00000
_cell_angle_gamma  111.77614
_cell_volume       344.60726
_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 0.65624 0.31248 0.33809 1.00000
  Tm2 Tm 0.66460 0.32921 0.83577 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33540 0.67079 0.16423 1.00000
  Tm5 Tm 0.34376 0.68752 0.66191 1.00000
  Pb1 Pb 0.83023 0.66045 0.17813 1.00000
  Pb2 Pb 0.83167 0.66333 0.65822 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16833 0.33667 0.34178 1.00000
  Pb5 Pb 0.16977 0.33955 0.82187 1.00000
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