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Tm2PbC2

Alexandria ALEX

Alex-ID: agm013999977 · Space group: C2/c (#15)

Basic Information

Formula
Tm2PbC2
Alex-ID
agm013999977
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.82
ų
Cell a
8.5981
Å
Cell b
8.5981
Å
Cell c
6.4838
Å
α angle
77.75
°
β angle
77.75
°
γ angle
24.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PbC2
Tm
4.00 · 40.0%
Pb
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.3629
eV/atom
Corrected total energy
-65.8269
eV
Raw total energy
-65.8269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
3.7012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

Tm2PbC C

Computed at

2024-11-01 15:53:00.966874

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: agm013999977).

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 agm013999977
data_agm013999977
_cell_length_a     8.59814
_cell_length_b     8.59814
_cell_length_c     6.48381
_cell_angle_alpha  77.74783
_cell_angle_beta   77.74783
_cell_angle_gamma  24.87598
_cell_volume       196.81637
_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
  Tm1 Tm 0.84366 0.47841 0.33533 1.00000
  Tm2 Tm 0.47841 0.84366 0.83533 1.00000
  Tm3 Tm 0.15634 0.52159 0.66467 1.00000
  Tm4 Tm 0.52159 0.15634 0.16467 1.00000
  Pb1 Pb 0.76761 0.23239 0.75000 1.00000
  Pb2 Pb 0.23239 0.76761 0.25000 1.00000
  C1 C 0.91769 0.63489 0.03509 1.00000
  C2 C 0.36511 0.08231 0.46491 1.00000
  C3 C 0.08231 0.36511 0.96491 1.00000
  C4 C 0.63489 0.91769 0.53509 1.00000
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