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ZrBe17Cu

Alexandria ALEX

Alex-ID: agm005759727 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
ZrBe17Cu
Alex-ID
agm005759727
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
172.66
ų
Cell a
5.6112
Å
Cell b
5.6112
Å
Cell c
5.6112
Å
α angle
82.65
°
β angle
82.65
°
γ angle
82.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe17Cu
Zr
1.00 · 5.3%
Be
17.00 · 89.5%
Cu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.0881
eV/atom
Corrected total energy
-77.7282
eV
Raw total energy
-77.7282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_2_spg160

Decomposition

Be3Cu Be5Cu ZrBe13

Computed at

2023-07-11 15:39:06.303221

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: agm005759727).

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 agm005759727
data_agm005759727
_cell_length_a     5.61123
_cell_length_b     5.61123
_cell_length_c     5.61123
_cell_angle_alpha  82.65129
_cell_angle_beta   82.65129
_cell_angle_gamma  82.65130
_cell_volume       172.66337
_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
  Zr1 Zr 0.65832 0.65832 0.65832 1.00000
  Be1 Be 0.29238 0.00536 0.69839 1.00000
  Be2 Be 0.69839 0.29238 0.00536 1.00000
  Be3 Be 0.00536 0.69839 0.29238 1.00000
  Be4 Be 0.29238 0.69839 0.00536 1.00000
  Be5 Be 0.00536 0.29238 0.69839 1.00000
  Be6 Be 0.69839 0.00536 0.29238 1.00000
  Be7 Be 0.34219 0.84701 0.34219 1.00000
  Be8 Be 0.34219 0.34219 0.84701 1.00000
  Be9 Be 0.84701 0.34219 0.34219 1.00000
  Be10 Be 0.65501 0.16196 0.65501 1.00000
  Be11 Be 0.65501 0.65501 0.16196 1.00000
  Be12 Be 0.16196 0.65501 0.65501 1.00000
  Be13 Be 0.98660 0.50566 0.98660 1.00000
  Be14 Be 0.98660 0.98660 0.50566 1.00000
  Be15 Be 0.50566 0.98660 0.98660 1.00000
  Be16 Be 0.90186 0.90186 0.90186 1.00000
  Be17 Be 0.10005 0.10005 0.10005 1.00000
  Cu1 Cu 0.36525 0.36525 0.36525 1.00000
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