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Tm4ZnPb

Alexandria ALEX

Alex-ID: agm003751622 · Space group: C2/c (#15)

Basic Information

Formula
Tm4ZnPb
Alex-ID
agm003751622
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.93
ų
Cell a
5.9829
Å
Cell b
8.4840
Å
Cell c
8.0878
Å
α angle
114.81
°
β angle
102.78
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ZnPb
Tm
8.00 · 66.7%
Zn
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.2283
eV/atom
Corrected total energy
-48.4849
eV
Raw total energy
-48.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
14.6327
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Tm2Zn Tm5Pb3 Tm

Computed at

2022-04-19 11:58:05.702274

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: agm003751622).

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 agm003751622
data_agm003751622
_cell_length_a     5.98291
_cell_length_b     8.48401
_cell_length_c     8.08782
_cell_angle_alpha  114.81294
_cell_angle_beta   102.78011
_cell_angle_gamma  106.46553
_cell_volume       328.93438
_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 0.04660 0.21045 0.84108 1.00000
  Tm2 Tm 0.77961 0.70884 0.64151 1.00000
  Tm3 Tm 0.29448 0.63063 0.84108 1.00000
  Tm4 Tm 0.36189 0.93266 0.64151 1.00000
  Tm5 Tm 0.63811 0.06734 0.35849 1.00000
  Tm6 Tm 0.70552 0.36937 0.15892 1.00000
  Tm7 Tm 0.22039 0.29116 0.35849 1.00000
  Tm8 Tm 0.95340 0.78955 0.15892 1.00000
  Zn1 Zn 0.24973 0.99973 0.99945 1.00000
  Zn2 Zn 0.75027 0.00027 0.00055 1.00000
  Pb1 Pb 0.37284 0.62284 0.24567 1.00000
  Pb2 Pb 0.62716 0.37716 0.75433 1.00000
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