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Tm3Ag3Pb4

Alexandria ALEX

Alex-ID: agm005681201 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tm3Ag3Pb4
Alex-ID
agm005681201
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
513.18
ų
Cell a
8.7357
Å
Cell b
8.7357
Å
Cell c
8.7357
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ag3Pb4
Tm
6.00 · 30.0%
Ag
6.00 · 30.0%
Pb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-77.3256
eV
Raw total energy
-77.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TmAgPb Pb

Computed at

2023-06-29 07:57:09.469781

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: agm005681201).

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 agm005681201
data_agm005681201
_cell_length_a     8.73570
_cell_length_b     8.73570
_cell_length_c     8.73570
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47121
_cell_volume       513.18183
_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 0.62500 0.75000 0.87500 1.00000
  Tm2 Tm 0.87500 0.25000 0.62500 1.00000
  Tm3 Tm 0.12500 0.37500 0.25000 1.00000
  Tm4 Tm 0.37500 0.12500 0.75000 1.00000
  Tm5 Tm 0.25000 0.87500 0.12500 1.00000
  Tm6 Tm 0.75000 0.62500 0.37500 1.00000
  Ag1 Ag 0.12500 0.75000 0.37500 1.00000
  Ag2 Ag 0.37500 0.25000 0.12500 1.00000
  Ag3 Ag 0.62500 0.87500 0.25000 1.00000
  Ag4 Ag 0.87500 0.62500 0.75000 1.00000
  Ag5 Ag 0.25000 0.37500 0.62500 1.00000
  Ag6 Ag 0.75000 0.12500 0.87500 1.00000
  Pb1 Pb 1.00000 1.00000 0.30909 1.00000
  Pb2 Pb 0.50000 0.30909 0.50000 1.00000
  Pb3 Pb 0.69091 0.19091 0.19091 1.00000
  Pb4 Pb 1.00000 1.00000 0.80909 1.00000
  Pb5 Pb 0.80909 0.50000 1.00000 1.00000
  Pb6 Pb 0.50000 0.80909 0.50000 1.00000
  Pb7 Pb 0.30909 0.50000 1.00000 1.00000
  Pb8 Pb 0.19091 0.69091 0.69091 1.00000
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