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Zr6PaSb5

Alexandria ALEX

Alex-ID: agm003678068 · Space group: C2/m (#12)

Basic Information

Formula
Zr6PaSb5
Alex-ID
agm003678068
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.07
ų
Cell a
6.0324
Å
Cell b
8.8599
Å
Cell c
7.0874
Å
α angle
51.31
°
β angle
80.90
°
γ angle
75.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6PaSb5
Zr
6.00 · 50.0%
Pa
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-86.8367
eV
Raw total energy
-86.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_70_spg12

Decomposition

Pa3Sb Zr5Sb3 ZrSb

Computed at

2022-04-10 05:42:33.881021

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: agm003678068).

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 agm003678068
data_agm003678068
_cell_length_a     6.03239
_cell_length_b     8.85992
_cell_length_c     7.08740
_cell_angle_alpha  51.31436
_cell_angle_beta   80.90405
_cell_angle_gamma  75.34951
_cell_volume       286.06986
_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 0.73082 0.10369 0.33395 1.00000
  Zr2 Zr 0.26918 0.56235 0.33395 1.00000
  Zr3 Zr 0.20879 0.28397 1.00000 1.00000
  Zr4 Zr 0.79121 0.71603 0.00000 1.00000
  Zr5 Zr 0.73082 0.43765 0.66605 1.00000
  Zr6 Zr 0.26918 0.89631 0.66605 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.13909 0.72181 1.00000
  Sb2 Sb 1.00000 0.29656 0.40688 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.70344 0.59312 1.00000
  Sb5 Sb 0.50000 0.86091 0.27819 1.00000
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