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ZrOsSe

Alexandria ALEX

Alex-ID: agm002019737 · Space group: P1 (#1)

Basic Information

Formula
ZrOsSe
Alex-ID
agm002019737
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.99
ų
Cell a
3.3167
Å
Cell b
5.3899
Å
Cell c
6.8907
Å
α angle
74.02
°
β angle
88.18
°
γ angle
72.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrOsSe
Zr
2.00 · 33.3%
Os
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4670
eV/atom
Formation energy
-0.4321
eV/atom
Corrected total energy
-49.1293
eV
Raw total energy
-49.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1099
eV
DOS at Fermi level
1.6104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4680_spg2

Decomposition

Os ZrSe

Computed at

2021-11-13 07:01:26.192771

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: agm002019737).

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 agm002019737
data_agm002019737
_cell_length_a     3.31671
_cell_length_b     5.38993
_cell_length_c     6.89075
_cell_angle_alpha  74.01886
_cell_angle_beta   88.18031
_cell_angle_gamma  72.83626
_cell_volume       112.98553
_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 0.97080 0.12550 0.11661 1.00000
  Zr2 Zr 0.08114 0.84807 0.64800 1.00000
  Os1 Os 0.63112 0.74950 0.36845 1.00000
  Os2 Os 0.36183 0.30700 0.38685 1.00000
  Se1 Se 0.41415 0.62923 0.05303 1.00000
  Se2 Se 0.40161 0.23454 0.76145 1.00000
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