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CeTm2Pb3

Alexandria ALEX

Alex-ID: agm018935071 · Space group: Cmmm (#65)

Basic Information

Formula
CeTm2Pb3
Alex-ID
agm018935071
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
338.32
ų
Cell a
3.5294
Å
Cell b
7.1978
Å
Cell c
13.7977
Å
α angle
105.16
°
β angle
89.95
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2Pb3
Ce
2.00 · 16.7%
Tm
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.3815
eV/atom
Corrected total energy
-56.5820
eV
Raw total energy
-56.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
20.4266
Total magnetisation
2.9067
μB

Additional Information

Prototype ID

AB2C3_2411_spg2

Decomposition

Tm5Pb4 Ce3Pb7 Ce2Tm3Pb4

Computed at

2025-04-13 16:58:49

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: agm018935071).

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 agm018935071
data_agm018935071
_cell_length_a     3.52936
_cell_length_b     7.19781
_cell_length_c     13.79774
_cell_angle_alpha  105.15660
_cell_angle_beta   89.95303
_cell_angle_gamma  90.09427
_cell_volume       338.31969
_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 0.99985 0.41713 0.33451 1.00000
  Ce2 Ce 0.00015 0.58287 0.66549 1.00000
  Tm1 Tm 0.00011 0.25243 0.00483 1.00000
  Tm2 Tm 0.99989 0.74757 0.99517 1.00000
  Tm3 Tm 0.00042 0.08509 0.66981 1.00000
  Tm4 Tm 0.99958 0.91491 0.33019 1.00000
  Pb1 Pb 0.50036 0.23456 0.50005 1.00000
  Pb2 Pb 0.49964 0.76544 0.49995 1.00000
  Pb3 Pb 0.49979 0.07267 0.16273 1.00000
  Pb4 Pb 0.50021 0.92733 0.83727 1.00000
  Pb5 Pb 0.49940 0.58961 0.16267 1.00000
  Pb6 Pb 0.50060 0.41039 0.83733 1.00000
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