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ZrBeOs

Alexandria ALEX

Alex-ID: agm005674943 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrBeOs
Alex-ID
agm005674943
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
89.91
ų
Cell a
5.0172
Å
Cell b
4.9953
Å
Cell c
4.9953
Å
α angle
62.56
°
β angle
59.85
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBeOs
Zr
2.00 · 33.3%
Be
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-49.2677
eV
Raw total energy
-49.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
3.7818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrBe4Os ZrOs

Computed at

2023-06-17 00:56:31.356738

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: agm005674943).

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 agm005674943
data_agm005674943
_cell_length_a     5.01722
_cell_length_b     4.99528
_cell_length_c     4.99528
_cell_angle_alpha  62.56499
_cell_angle_beta   59.85458
_cell_angle_gamma  59.85458
_cell_volume       89.90566
_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 0.87369 0.37631 0.37631 1.00000
  Zr2 Zr 0.12631 0.62369 0.62369 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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