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Ce5Tm3Pb

Alexandria ALEX

Alex-ID: agm072660486 · Space group: Cm (#8)

Basic Information

Formula
Ce5Tm3Pb
Alex-ID
agm072660486
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
256.47
ų
Cell a
5.9323
Å
Cell b
5.9212
Å
Cell c
8.6463
Å
α angle
77.01
°
β angle
83.56
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Tm3Pb
Ce
5.00 · 55.6%
Tm
3.00 · 33.3%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-47.2572
eV
Raw total energy
-47.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
24.3304
Total magnetisation
0.0964
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

Tm5Pb3 Ce Tm

Computed at

2024-09-24 00:53:18.802573

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: agm072660486).

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 agm072660486
data_agm072660486
_cell_length_a     5.93226
_cell_length_b     5.92118
_cell_length_c     8.64633
_cell_angle_alpha  77.00605
_cell_angle_beta   83.55592
_cell_angle_gamma  60.07018
_cell_volume       256.46745
_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
  Ce1 Ce 0.99998 0.08381 0.21795 1.00000
  Ce2 Ce 0.33580 0.21953 0.90021 1.00000
  Ce3 Ce 0.69616 0.77968 0.21223 1.00000
  Ce4 Ce 0.66404 0.55529 0.90022 1.00000
  Ce5 Ce 0.30371 0.47595 0.21221 1.00000
  Tm1 Tm 0.67086 0.32542 0.55935 1.00000
  Tm2 Tm 0.00013 0.66679 0.56402 1.00000
  Tm3 Tm 0.32938 0.99614 0.55937 1.00000
  Pb1 Pb 0.99994 0.89740 0.87445 1.00000
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