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ZrGaHOs2

Alexandria ALEX

Alex-ID: agm007261932 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrGaHOs2
Alex-ID
agm007261932
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.63
ų
Cell a
5.8499
Å
Cell b
5.8499
Å
Cell c
8.2757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGaHOs2
Zr
2.00 · 20.0%
Ga
2.00 · 20.0%
H
2.00 · 20.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2515
eV/atom
Formation energy
-0.1307
eV/atom
Corrected total energy
-75.8608
eV
Raw total energy
-75.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
5.8757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Ga3Os ZrOs2 ZrH2 Os

Computed at

2024-07-09 22:50:54.256131

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: agm007261932).

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 agm007261932
data_agm007261932
_cell_length_a     5.84995
_cell_length_b     5.84995
_cell_length_c     8.27570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.92511
_cell_volume       137.62664
_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 0.02601 0.97399 0.25000 1.00000
  Zr2 Zr 0.97399 0.02601 0.75000 1.00000
  Ga1 Ga 0.76802 0.23198 0.25000 1.00000
  Ga2 Ga 0.23198 0.76802 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.34916 0.65084 0.01523 1.00000
  Os2 Os 0.65084 0.34916 0.98477 1.00000
  Os3 Os 0.34916 0.65084 0.48477 1.00000
  Os4 Os 0.65084 0.34916 0.51523 1.00000
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