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Ce5TmPb6

Alexandria ALEX

Alex-ID: agm006116874 · Space group: Immm (#71)

Basic Information

Formula
Ce5TmPb6
Alex-ID
agm006116874
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.51
ų
Cell a
5.9154
Å
Cell b
6.7128
Å
Cell c
9.9413
Å
α angle
109.74
°
β angle
107.32
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TmPb6
Pb
6.00 · 50.0%
Tm
1.00 · 8.3%
Ce
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-61.0213
eV
Raw total energy
-61.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
31.6160
Total magnetisation
6.0347
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ce2Tm3Pb4 Ce5Pb4 CePb2

Computed at

2023-08-24 00:54:28.123909

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: agm006116874).

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 agm006116874
data_agm006116874
_cell_length_a     5.91536
_cell_length_b     6.71282
_cell_length_c     9.94131
_cell_angle_alpha  109.74050
_cell_angle_beta   107.31775
_cell_angle_gamma  89.97342
_cell_volume       352.50782
_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
  Pb1 Pb 0.16504 0.41278 0.33013 1.00000
  Pb2 Pb 0.16509 0.91735 0.33013 1.00000
  Pb3 Pb 0.49994 0.24630 1.00000 1.00000
  Pb4 Pb 0.50006 0.75370 0.00000 1.00000
  Pb5 Pb 0.83491 0.08265 0.66987 1.00000
  Pb6 Pb 0.83496 0.58722 0.66987 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33468 0.83468 0.66936 1.00000
  Ce2 Ce 0.66770 0.66770 0.33541 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.33230 0.33230 0.66459 1.00000
  Ce5 Ce 0.66532 0.16532 0.33064 1.00000
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