Navigation

HEAS Data Platform · Materials Science Database

ZrBe3Co2

Alexandria ALEX

Alex-ID: agm071629673 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
ZrBe3Co2
Alex-ID
agm071629673
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
67.22
ų
Cell a
4.7085
Å
Cell b
4.7085
Å
Cell c
3.5011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe3Co2
Zr
1.00 · 16.7%
Be
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-35.9302
eV
Raw total energy
-35.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
6.2589
Total magnetisation
0.2771
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Zr2Be16Co Zr3Be2Co5 Be2Co

Computed at

2024-09-13 13:27:00.764176

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: agm071629673).

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 agm071629673
data_agm071629673
_cell_length_a     4.70847
_cell_length_b     4.70847
_cell_length_c     3.50106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       67.21864
_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 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.00000 1.00000
Get direct link