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Be4TlCu8

Alexandria ALEX

Alex-ID: agm098168570 · Space group: Pm (#6)

Basic Information

Formula
Be4TlCu8
Alex-ID
agm098168570
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
162.20
ų
Cell a
7.1168
Å
Cell b
3.8630
Å
Cell c
7.0968
Å
α angle
90.00
°
β angle
123.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4TlCu8
Be
4.00 · 30.8%
Tl
1.00 · 7.7%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
0.1913
eV/atom
Corrected total energy
-48.0638
eV
Raw total energy
-48.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1223_spg38

Decomposition

Cu Tl Be2Cu

Computed at

2025-06-02 11:04:36

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: agm098168570).

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 agm098168570
data_agm098168570
_cell_length_a     7.11680
_cell_length_b     3.86298
_cell_length_c     7.09680
_cell_angle_alpha  90.00000
_cell_angle_beta   123.76129
_cell_angle_gamma  90.00000
_cell_volume       162.20268
_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 0.31186 0.50000 0.23832 1.00000
  Be2 Be 0.32348 0.50000 0.86358 1.00000
  Be3 Be 0.44718 0.50000 0.59824 1.00000
  Be4 Be 0.04983 0.50000 0.40561 1.00000
  Tl1 Tl 0.94123 0.00000 0.92026 1.00000
  Cu1 Cu 0.80222 0.00000 0.23658 1.00000
  Cu2 Cu 0.38346 0.00000 0.08508 1.00000
  Cu3 Cu 0.47105 0.00000 0.78924 1.00000
  Cu4 Cu 0.59774 0.00000 0.50306 1.00000
  Cu5 Cu 0.20956 0.00000 0.37009 1.00000
  Cu6 Cu 0.68575 0.50000 0.35376 1.00000
  Cu7 Cu 0.70926 0.50000 0.99888 1.00000
  Cu8 Cu 0.06738 0.00000 0.63728 1.00000
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