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CeTm3Pb4

Alexandria ALEX

Alex-ID: agm005975166 · Space group: I4/mmm (#139)

Basic Information

Formula
CeTm3Pb4
Alex-ID
agm005975166
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.43
ų
Cell a
5.7222
Å
Cell b
5.7221
Å
Cell c
8.0016
Å
α angle
110.73
°
β angle
110.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm3Pb4
Pb
4.00 · 50.0%
Tm
3.00 · 37.5%
Ce
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-36.9948
eV
Raw total energy
-36.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.4249
Total magnetisation
1.9978
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Tm5Pb4 Ce3Pb7 Ce2Tm3Pb4

Computed at

2023-10-20 01:55:35

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: agm005975166).

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 agm005975166
data_agm005975166
_cell_length_a     5.72224
_cell_length_b     5.72212
_cell_length_c     8.00160
_cell_angle_alpha  110.72618
_cell_angle_beta   110.95093
_cell_angle_gamma  90.00000
_cell_volume       226.42800
_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 0.37107 0.37059 0.74214 1.00000
  Pb2 Pb 0.62893 0.62941 0.25786 1.00000
  Pb3 Pb 0.12893 0.12898 0.25786 1.00000
  Pb4 Pb 0.87107 0.87102 0.74214 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.75273 0.25298 0.50546 1.00000
  Tm3 Tm 0.24727 0.74702 0.49454 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
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