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Tm6P4Pb

Alexandria ALEX

Alex-ID: agm030405773 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm6P4Pb
Alex-ID
agm030405773
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
526.58
ų
Cell a
6.8383
Å
Cell b
6.8383
Å
Cell c
20.2613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6P4Pb
Tm
12.00 · 54.5%
P
8.00 · 36.4%
Pb
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.2993
eV/atom
Corrected total energy
-132.9374
eV
Raw total energy
-132.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
8.3040
Total magnetisation
0.3791
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Tm7P5Pb Tm10PPb6 Tm

Computed at

2024-11-08 17:13:12.659614

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: agm030405773).

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 agm030405773
data_agm030405773
_cell_length_a     6.83831
_cell_length_b     6.83831
_cell_length_c     20.26134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.23568
_cell_volume       526.58256
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.46227 0.53773 0.84242 1.00000
  Tm4 Tm 0.53773 0.46227 0.15758 1.00000
  Tm5 Tm 0.53773 0.46227 0.34242 1.00000
  Tm6 Tm 0.46227 0.53773 0.65758 1.00000
  Tm7 Tm 0.72803 0.27197 0.91872 1.00000
  Tm8 Tm 0.27197 0.72803 0.08128 1.00000
  Tm9 Tm 0.27197 0.72803 0.41872 1.00000
  Tm10 Tm 0.72803 0.27197 0.58128 1.00000
  Tm11 Tm 0.15392 0.84608 0.75000 1.00000
  Tm12 Tm 0.84608 0.15392 0.25000 1.00000
  P1 P 0.63705 0.36295 0.04163 1.00000
  P2 P 0.09354 0.90646 0.62255 1.00000
  P3 P 0.36295 0.63705 0.95837 1.00000
  P4 P 0.90646 0.09354 0.37745 1.00000
  P5 P 0.63705 0.36295 0.45837 1.00000
  P6 P 0.36295 0.63705 0.54163 1.00000
  P7 P 0.90646 0.09354 0.12255 1.00000
  P8 P 0.09354 0.90646 0.87745 1.00000
  Pb1 Pb 0.83623 0.16377 0.75000 1.00000
  Pb2 Pb 0.16377 0.83623 0.25000 1.00000
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