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Tm2CdPb4

Alexandria ALEX

Alex-ID: agm005991772 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm2CdPb4
Alex-ID
agm005991772
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.03
ų
Cell a
5.1456
Å
Cell b
6.4663
Å
Cell c
6.4663
Å
α angle
108.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CdPb4
Pb
4.00 · 57.1%
Tm
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-26.3441
eV
Raw total energy
-26.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.7973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

Tm2CdPb3 Pb

Computed at

2023-09-06 17:42:26

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: agm005991772).

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 agm005991772
data_agm005991772
_cell_length_a     5.14562
_cell_length_b     6.46627
_cell_length_c     6.46627
_cell_angle_alpha  108.50104
_cell_angle_beta   90.00156
_cell_angle_gamma  89.99844
_cell_volume       204.03253
_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
  Pb1 Pb 0.00000 0.79552 0.79552 1.00000
  Pb2 Pb 1.00000 0.20448 0.20448 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 1.00000 0.71303 0.28697 1.00000
  Tm2 Tm 0.00000 0.28697 0.71303 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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