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BeTl3Pb5

Alexandria ALEX

Alex-ID: agm072425005 · Space group: P1 (#1)

Basic Information

Formula
BeTl3Pb5
Alex-ID
agm072425005
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.90
ų
Cell a
6.3229
Å
Cell b
6.2807
Å
Cell c
7.1445
Å
α angle
89.88
°
β angle
107.34
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTl3Pb5
Be
1.00 · 11.1%
Tl
3.00 · 33.3%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.1422
eV/atom
Corrected total energy
-28.0872
eV
Raw total energy
-28.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1332_spg8

Decomposition

Tl2Pb7 TlPb Be

Computed at

2024-09-23 16:13:16.673171

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: agm072425005).

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 agm072425005
data_agm072425005
_cell_length_a     6.32287
_cell_length_b     6.28067
_cell_length_c     7.14448
_cell_angle_alpha  89.88155
_cell_angle_beta   107.33695
_cell_angle_gamma  99.35682
_cell_volume       266.90330
_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
  Be1 Be 0.65307 0.11884 0.63012 1.00000
  Tl1 Tl 0.39888 0.73519 0.07010 1.00000
  Tl2 Tl 0.89915 0.50672 0.69322 1.00000
  Tl3 Tl 0.87645 0.47321 0.18509 1.00000
  Pb1 Pb 0.38267 0.72692 0.56299 1.00000
  Pb2 Pb 0.37279 0.23968 0.30544 1.00000
  Pb3 Pb 0.90073 0.97017 0.95181 1.00000
  Pb4 Pb 0.36827 0.23204 0.80999 1.00000
  Pb5 Pb 0.90758 0.97337 0.43956 1.00000
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