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Zr3PaBi6

Alexandria ALEX

Alex-ID: agm003579050 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3PaBi6
Alex-ID
agm003579050
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
566.88
ų
Cell a
3.9674
Å
Cell b
11.1321
Å
Cell c
13.0338
Å
α angle
100.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3PaBi6
Zr
6.00 · 30.0%
Pa
2.00 · 10.0%
Bi
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.1602
eV/atom
Corrected total energy
-120.0613
eV
Raw total energy
-120.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5362
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_801_spg11

Decomposition

ZrBi2 PaBi2 ZrBi

Computed at

2022-04-02 20:45:04.801077

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: agm003579050).

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 agm003579050
data_agm003579050
_cell_length_a     3.96744
_cell_length_b     11.13208
_cell_length_c     13.03381
_cell_angle_alpha  100.01353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.88018
_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 0.75000 0.34135 0.84366 1.00000
  Zr2 Zr 0.25000 0.65865 0.15634 1.00000
  Zr3 Zr 0.75000 0.66549 0.53304 1.00000
  Zr4 Zr 0.25000 0.33451 0.46696 1.00000
  Zr5 Zr 0.75000 0.11193 0.07424 1.00000
  Zr6 Zr 0.25000 0.88807 0.92576 1.00000
  Pa1 Pa 0.75000 0.01402 0.72713 1.00000
  Pa2 Pa 0.25000 0.98598 0.27287 1.00000
  Bi1 Bi 0.75000 0.45657 0.64347 1.00000
  Bi2 Bi 0.25000 0.54343 0.35653 1.00000
  Bi3 Bi 0.75000 0.84253 0.08871 1.00000
  Bi4 Bi 0.25000 0.15747 0.91129 1.00000
  Bi5 Bi 0.75000 0.44144 0.08279 1.00000
  Bi6 Bi 0.25000 0.55856 0.91721 1.00000
  Bi7 Bi 0.75000 0.77386 0.32948 1.00000
  Bi8 Bi 0.25000 0.22614 0.67052 1.00000
  Bi9 Bi 0.75000 0.12281 0.45042 1.00000
  Bi10 Bi 0.25000 0.87719 0.54958 1.00000
  Bi11 Bi 0.75000 0.74726 0.77269 1.00000
  Bi12 Bi 0.25000 0.25274 0.22731 1.00000
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