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Zr3Pa7

Alexandria ALEX

Alex-ID: agm005536063 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Pa7
Alex-ID
agm005536063
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.79
ų
Cell a
4.4839
Å
Cell b
6.6455
Å
Cell c
8.6737
Å
α angle
98.41
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Pa7
Zr
3.00 · 30.0%
Pa
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
0.1045
eV/atom
Corrected total energy
-91.0905
eV
Raw total energy
-91.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_57_spg12

Decomposition

Pa Zr

Computed at

2023-05-28 05:29:05.966379

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: agm005536063).

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 agm005536063
data_agm005536063
_cell_length_a     4.48386
_cell_length_b     6.64554
_cell_length_c     8.67371
_cell_angle_alpha  98.41200
_cell_angle_beta   104.97954
_cell_angle_gamma  90.00000
_cell_volume       246.79427
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.79806 0.40873 0.59612 1.00000
  Zr3 Zr 0.20194 0.59127 0.40388 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.80141 0.90163 0.60283 1.00000
  Pa3 Pa 0.19859 0.09837 0.39717 1.00000
  Pa4 Pa 0.59777 0.30317 0.19555 1.00000
  Pa5 Pa 0.40223 0.69683 0.80445 1.00000
  Pa6 Pa 0.60422 0.80569 0.20844 1.00000
  Pa7 Pa 0.39578 0.19431 0.79156 1.00000
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