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Be11CuTc

Alexandria ALEX

Alex-ID: agm005698449 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Be11CuTc
Alex-ID
agm005698449
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.92
ų
Cell a
4.2501
Å
Cell b
5.6041
Å
Cell c
5.5451
Å
α angle
81.66
°
β angle
67.47
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be11CuTc
Be
11.00 · 84.6%
Cu
1.00 · 7.7%
Tc
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-57.0665
eV
Raw total energy
-57.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0804
eV
DOS at Fermi level
3.0934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Be3Tc Be12Tc Be2Cu

Computed at

2023-06-29 14:03:26.676877

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: agm005698449).

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 agm005698449
data_agm005698449
_cell_length_a     4.25007
_cell_length_b     5.60411
_cell_length_c     5.54507
_cell_angle_alpha  81.66470
_cell_angle_beta   67.46614
_cell_angle_gamma  67.77318
_cell_volume       112.92392
_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 0.28697 0.20337 0.21219 1.00000
  Be2 Be 0.71303 0.79663 0.78781 1.00000
  Be3 Be 0.50084 0.79663 0.21219 1.00000
  Be4 Be 0.49916 0.20337 0.78781 1.00000
  Be5 Be 0.34108 0.65723 0.64578 1.00000
  Be6 Be 0.65892 0.34277 0.35422 1.00000
  Be7 Be 0.01314 0.34277 0.64578 1.00000
  Be8 Be 0.98686 0.65723 0.35422 1.00000
  Be9 Be 0.00000 0.50000 0.00000 1.00000
  Be10 Be 0.50000 0.00000 0.50000 1.00000
  Be11 Be 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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