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Zr3Be2Co3

Alexandria ALEX

Alex-ID: agm005579110 · Space group: Cmcm (#63)

Basic Information

Formula
Zr3Be2Co3
Alex-ID
agm005579110
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.35
ų
Cell a
3.2647
Å
Cell b
5.2028
Å
Cell c
14.2203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Be2Co3
Zr
6.00 · 37.5%
Be
4.00 · 25.0%
Co
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-111.7419
eV
Raw total energy
-111.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_190_spg63

Decomposition

ZrBeCo Zr3Be2Co5 Zr7Co3

Computed at

2023-06-05 13:38:37.808669

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: agm005579110).

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 agm005579110
data_agm005579110
_cell_length_a     3.26475
_cell_length_b     5.20280
_cell_length_c     14.22026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.28529
_cell_volume       229.34656
_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 0.64402 0.28804 0.05039 1.00000
  Zr2 Zr 0.35598 0.71196 0.55039 1.00000
  Zr3 Zr 0.64402 0.28804 0.44961 1.00000
  Zr4 Zr 0.35598 0.71196 0.94961 1.00000
  Zr5 Zr 0.53925 0.07850 0.25000 1.00000
  Zr6 Zr 0.46075 0.92150 0.75000 1.00000
  Be1 Be 0.69102 0.38204 0.64787 1.00000
  Be2 Be 0.30898 0.61796 0.14787 1.00000
  Be3 Be 0.69102 0.38204 0.85213 1.00000
  Be4 Be 0.30898 0.61796 0.35213 1.00000
  Co1 Co 0.94676 0.89353 0.09482 1.00000
  Co2 Co 0.05324 0.10647 0.59482 1.00000
  Co3 Co 0.94676 0.89353 0.40518 1.00000
  Co4 Co 0.05324 0.10647 0.90518 1.00000
  Co5 Co 0.81284 0.62567 0.25000 1.00000
  Co6 Co 0.18716 0.37433 0.75000 1.00000
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