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PaZn11Os

Alexandria ALEX

Alex-ID: agm005702328 · Space group: C2/m (#12)

Basic Information

Formula
PaZn11Os
Alex-ID
agm005702328
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.37
ų
Cell a
5.1629
Å
Cell b
6.7445
Å
Cell c
6.9658
Å
α angle
81.24
°
β angle
68.25
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn11Os
Pa
1.00 · 7.7%
Zn
11.00 · 84.6%
Os
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0484
eV/atom
Corrected total energy
-35.4182
eV
Raw total energy
-35.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7329
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pa2Zn17 Zn41Os8 PaZnOs

Computed at

2023-06-29 15:51:00.804082

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: agm005702328).

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 agm005702328
data_agm005702328
_cell_length_a     5.16292
_cell_length_b     6.74449
_cell_length_c     6.96581
_cell_angle_alpha  81.23666
_cell_angle_beta   68.24799
_cell_angle_gamma  65.72539
_cell_volume       205.36859
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28243 0.21563 0.21901 1.00000
  Zn2 Zn 0.71757 0.78437 0.78099 1.00000
  Zn3 Zn 0.49856 0.78437 0.21901 1.00000
  Zn4 Zn 0.50144 0.21563 0.78099 1.00000
  Zn5 Zn 0.37255 0.64306 0.65119 1.00000
  Zn6 Zn 0.62745 0.35694 0.34881 1.00000
  Zn7 Zn 0.97627 0.35694 0.65119 1.00000
  Zn8 Zn 0.02373 0.64306 0.34881 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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