Navigation

HEAS Data Platform · Materials Science Database

Zr2AlCo2B2Os3

Alexandria ALEX

Alex-ID: agm010819645 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2AlCo2B2Os3
Alex-ID
agm010819645
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
259.46
ų
Cell a
3.0875
Å
Cell b
9.1264
Å
Cell c
9.2083
Å
α angle
89.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCo2B2Os3
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5633
eV/atom
Corrected total energy
-175.5337
eV
Raw total energy
-175.5337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
11.6407
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Zr2AlCo(BOs2)2 Zr2AlCo3(BOs)2

Computed at

2024-04-21 07:35:36.004194

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: agm010819645).

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 agm010819645
data_agm010819645
_cell_length_a     3.08750
_cell_length_b     9.12645
_cell_length_c     9.20830
_cell_angle_alpha  89.49900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.46117
_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 0.32290 0.67198 1.00000
  Zr2 Zr 0.00000 0.67710 0.32802 1.00000
  Zr3 Zr 0.00000 0.17670 0.17777 1.00000
  Zr4 Zr 0.00000 0.82330 0.82223 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.77484 0.56398 1.00000
  Co4 Co 0.50000 0.22516 0.43602 1.00000
  B1 B 0.00000 0.88315 0.11670 1.00000
  B2 B 0.00000 0.11685 0.88330 1.00000
  B3 B 0.00000 0.62282 0.61460 1.00000
  B4 B 0.00000 0.37718 0.38540 1.00000
  Os1 Os 0.50000 0.72015 0.06560 1.00000
  Os2 Os 0.50000 0.27985 0.93440 1.00000
  Os3 Os 0.50000 0.93709 0.28254 1.00000
  Os4 Os 0.50000 0.06291 0.71746 1.00000
  Os5 Os 0.50000 0.43343 0.22622 1.00000
  Os6 Os 0.50000 0.56657 0.77378 1.00000
Get direct link