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Zr7Pa(BiH)2

Alexandria ALEX

Alex-ID: agm004592909 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr7Pa(BiH)2
Alex-ID
agm004592909
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.81
ų
Cell a
4.3060
Å
Cell b
4.3060
Å
Cell c
13.3689
Å
α angle
82.66
°
β angle
82.66
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Pa(BiH)2
Zr
7.00 · 58.3%
Pa
1.00 · 8.3%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-86.3425
eV
Raw total energy
-86.3425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1117
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Zr3Bi ZrH2 Pa

Computed at

2022-06-25 13:14:01.098478

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: agm004592909).

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 agm004592909
data_agm004592909
_cell_length_a     4.30601
_cell_length_b     4.30601
_cell_length_c     13.36889
_cell_angle_alpha  82.65515
_cell_angle_beta   82.65515
_cell_angle_gamma  89.71253
_cell_volume       243.81478
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.34326 0.34326 0.40603 1.00000
  Zr3 Zr 0.65674 0.65674 0.59397 1.00000
  Zr4 Zr 0.91915 0.42002 0.19701 1.00000
  Zr5 Zr 0.42002 0.91915 0.19701 1.00000
  Zr6 Zr 0.57998 0.08085 0.80299 1.00000
  Zr7 Zr 0.08085 0.57998 0.80299 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85121 0.85121 0.37126 1.00000
  Bi2 Bi 0.14879 0.14879 0.62874 1.00000
  H1 H 0.59626 0.59626 0.75987 1.00000
  H2 H 0.40374 0.40374 0.24013 1.00000
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