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Zr2Be2ZnCo5

Alexandria ALEX

Alex-ID: agm005141900 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Be2ZnCo5
Alex-ID
agm005141900
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
244.64
ų
Cell a
3.1655
Å
Cell b
8.7912
Å
Cell c
8.7912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Be2ZnCo5
Zr
4.00 · 20.0%
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.2926
eV/atom
Corrected total energy
-128.7446
eV
Raw total energy
-128.7446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8867
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZrZnCo ZrZnCo4 BeCo Zr3Be2Co5

Computed at

2022-07-14 14:57:58.392295

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: agm005141900).

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 agm005141900
data_agm005141900
_cell_length_a     3.16548
_cell_length_b     8.79118
_cell_length_c     8.79118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.64349
_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 0.00000 0.67864 0.17864 1.00000
  Zr2 Zr 0.00000 0.32136 0.82136 1.00000
  Zr3 Zr 0.00000 0.17864 0.32136 1.00000
  Zr4 Zr 0.00000 0.82136 0.67864 1.00000
  Be1 Be 0.00000 0.11723 0.61723 1.00000
  Be2 Be 0.00000 0.88277 0.38277 1.00000
  Be3 Be 0.00000 0.61723 0.88277 1.00000
  Be4 Be 0.00000 0.38277 0.11723 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.21661 0.06632 1.00000
  Co2 Co 0.50000 0.78339 0.93368 1.00000
  Co3 Co 0.50000 0.06632 0.78339 1.00000
  Co4 Co 0.50000 0.71661 0.43368 1.00000
  Co5 Co 0.50000 0.93368 0.21661 1.00000
  Co6 Co 0.50000 0.28339 0.56632 1.00000
  Co7 Co 0.50000 0.56632 0.71661 1.00000
  Co8 Co 0.50000 0.43368 0.28339 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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