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Tm3CoPb

Alexandria ALEX

Alex-ID: agm005803182 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tm3CoPb
Alex-ID
agm005803182
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
254.08
ų
Cell a
5.4055
Å
Cell b
7.3670
Å
Cell c
7.3670
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3CoPb
Tm
6.00 · 60.0%
Co
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-52.0757
eV
Raw total energy
-52.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3446
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Tm12Co6Pb Tm5Pb3 TmCo2

Computed at

2023-07-03 11:12:54.341649

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: agm005803182).

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 agm005803182
data_agm005803182
_cell_length_a     5.40555
_cell_length_b     7.36699
_cell_length_c     7.36699
_cell_angle_alpha  119.99520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.08086
_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 0.25000 0.82756 0.17244 1.00000
  Tm2 Tm 0.75000 0.17244 0.82756 1.00000
  Tm3 Tm 0.25000 0.82756 0.65519 1.00000
  Tm4 Tm 0.75000 0.17244 0.34481 1.00000
  Tm5 Tm 0.25000 0.34481 0.17244 1.00000
  Tm6 Tm 0.75000 0.65519 0.82756 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.33346 0.66654 1.00000
  Pb2 Pb 0.75000 0.66654 0.33346 1.00000
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