Navigation

HEAS Data Platform · Materials Science Database

Tm4TePb3

Alexandria ALEX

Alex-ID: agm006042008 · Space group: Cmmm (#65)

Basic Information

Formula
Tm4TePb3
Alex-ID
agm006042008
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.78
ų
Cell a
4.0165
Å
Cell b
7.8195
Å
Cell c
7.8195
Å
α angle
74.61
°
β angle
89.69
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TePb3
Pb
3.00 · 37.5%
Tm
4.00 · 50.0%
Te
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.5786
eV/atom
Corrected total energy
-36.7815
eV
Raw total energy
-36.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.2969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1343_spg65

Decomposition

Tm2TePb TmPb

Computed at

2023-10-20 03:36:30

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: agm006042008).

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 agm006042008
data_agm006042008
_cell_length_a     4.01647
_cell_length_b     7.81946
_cell_length_c     7.81952
_cell_angle_alpha  74.61464
_cell_angle_beta   89.69426
_cell_angle_gamma  89.69426
_cell_volume       236.77818
_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 0.49996 0.00012 0.49997 1.00000
  Pb2 Pb 0.99996 0.00012 0.99997 1.00000
  Pb3 Pb 0.99995 0.50012 0.49997 1.00000
  Tm1 Tm 0.99996 0.74843 0.75166 1.00000
  Tm2 Tm 0.49930 0.75089 0.25075 1.00000
  Tm3 Tm 0.99996 0.25180 0.24828 1.00000
  Tm4 Tm 0.50061 0.24934 0.74919 1.00000
  Te1 Te 0.49996 0.50012 0.99997 1.00000
Get direct link