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Y4Tm4Pb

Alexandria ALEX

Alex-ID: agm003596465 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Tm4Pb
Alex-ID
agm003596465
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
273.95
ų
Cell a
4.7461
Å
Cell b
7.9594
Å
Cell c
7.9594
Å
α angle
84.90
°
β angle
72.65
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Tm4Pb
Y
4.00 · 44.4%
Tm
4.00 · 44.4%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-48.2779
eV
Raw total energy
-48.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.9725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Y5Tm YTm2 Y5Pb3

Computed at

2022-04-06 02:02:28.119015

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: agm003596465).

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 agm003596465
data_agm003596465
_cell_length_a     4.74614
_cell_length_b     7.95937
_cell_length_c     7.95937
_cell_angle_alpha  84.90012
_cell_angle_beta   72.65359
_cell_angle_gamma  72.65359
_cell_volume       273.94746
_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 0.66214 0.67573 0.00000 1.00000
  Y2 Y 0.33786 0.32427 1.00000 1.00000
  Y3 Y 0.66214 1.00000 0.67573 1.00000
  Y4 Y 0.33786 0.00000 0.32427 1.00000
  Tm1 Tm 0.66000 0.34001 0.33998 1.00000
  Tm2 Tm 0.34000 0.65999 0.66002 1.00000
  Tm3 Tm 0.99998 0.66002 0.34001 1.00000
  Tm4 Tm 0.00002 0.33998 0.65999 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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