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Er4Tm5Pb

Alexandria ALEX

Alex-ID: agm003661047 · Space group: I4mm (#107)

Basic Information

Formula
Er4Tm5Pb
Alex-ID
agm003661047
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
317.40
ų
Cell a
5.7449
Å
Cell b
7.9686
Å
Cell c
7.9686
Å
α angle
82.53
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Tm5Pb
Er
4.00 · 40.0%
Tm
5.00 · 50.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.1246
eV/atom
Corrected total energy
-43.0713
eV
Raw total energy
-43.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

ErTm2 ErTm5 Er5Pb3

Computed at

2022-04-26 04:34:36.187772

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: agm003661047).

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 agm003661047
data_agm003661047
_cell_length_a     5.74493
_cell_length_b     7.96863
_cell_length_c     7.96863
_cell_angle_alpha  82.53390
_cell_angle_beta   68.87086
_cell_angle_gamma  68.87086
_cell_volume       317.39601
_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
  Er1 Er 0.45822 0.31675 0.68328 1.00000
  Er2 Er 0.77498 0.68328 0.68325 1.00000
  Er3 Er 0.14150 0.31672 0.31675 1.00000
  Er4 Er 0.45825 0.68325 0.31672 1.00000
  Tm1 Tm 0.76672 0.37460 0.99996 1.00000
  Tm2 Tm 0.14132 0.99996 0.62540 1.00000
  Tm3 Tm 0.76668 0.00004 0.37460 1.00000
  Tm4 Tm 0.14129 0.62540 0.00004 1.00000
  Tm5 Tm 0.67318 0.00000 0.00000 1.00000
  Pb1 Pb 0.18816 1.00000 1.00000 1.00000
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