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Zr2AlCo(BOs2)2

Alexandria ALEX

Alex-ID: agm011363631 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2AlCo(BOs2)2
Alex-ID
agm011363631
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
266.51
ų
Cell a
9.2895
Å
Cell b
9.2895
Å
Cell c
3.0884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCo(BOs2)2
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%
Os
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-183.6983
eV
Raw total energy
-183.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.6740
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Zr2AlCo(BOs2)2

Computed at

2024-04-21 07:21:08.478854

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: agm011363631).

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 agm011363631
data_agm011363631
_cell_length_a     9.28950
_cell_length_b     9.28950
_cell_length_c     3.08839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.51195
_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 0.67609 0.17609 0.00000 1.00000
  Zr2 Zr 0.32391 0.82391 0.00000 1.00000
  Zr3 Zr 0.17609 0.32391 0.00000 1.00000
  Zr4 Zr 0.82391 0.67609 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11753 0.61753 0.00000 1.00000
  B2 B 0.88247 0.38247 0.00000 1.00000
  B3 B 0.61753 0.88247 0.00000 1.00000
  B4 B 0.38247 0.11753 0.00000 1.00000
  Os1 Os 0.56398 0.72119 0.50000 1.00000
  Os2 Os 0.43602 0.27881 0.50000 1.00000
  Os3 Os 0.06398 0.77881 0.50000 1.00000
  Os4 Os 0.93602 0.22119 0.50000 1.00000
  Os5 Os 0.27881 0.56398 0.50000 1.00000
  Os6 Os 0.72119 0.43602 0.50000 1.00000
  Os7 Os 0.22119 0.06398 0.50000 1.00000
  Os8 Os 0.77881 0.93602 0.50000 1.00000
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