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Zr4Pa

Alexandria ALEX

Alex-ID: agm005544656 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Pa
Alex-ID
agm005544656
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.29
ų
Cell a
3.1440
Å
Cell b
3.2725
Å
Cell c
13.8195
Å
α angle
73.87
°
β angle
90.00
°
γ angle
118.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Pa
Zr
4.00 · 80.0%
Pa
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-43.4096
eV
Raw total energy
-43.4096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_286_spg69

Decomposition

Pa Zr

Computed at

2023-05-29 03:52:08.029106

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: agm005544656).

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 agm005544656
data_agm005544656
_cell_length_a     3.14396
_cell_length_b     3.27254
_cell_length_c     13.81948
_cell_angle_alpha  73.87309
_cell_angle_beta   90.00062
_cell_angle_gamma  118.70880
_cell_volume       118.28754
_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 0.40695 0.81390 0.79405 1.00000
  Zr2 Zr 0.59305 0.18610 0.20595 1.00000
  Zr3 Zr 0.26472 0.52943 0.59884 1.00000
  Zr4 Zr 0.73528 0.47057 0.40116 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
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