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Hf4Zr2Pa5

Alexandria ALEX

Alex-ID: agm005659712 · Space group: P2/m (#10)

Basic Information

Formula
Hf4Zr2Pa5
Alex-ID
agm005659712
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.67
ų
Cell a
3.0852
Å
Cell b
7.9891
Å
Cell c
10.5959
Å
α angle
93.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr2Pa5
Hf
4.00 · 36.4%
Zr
2.00 · 18.2%
Pa
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
0.1142
eV/atom
Corrected total energy
-103.1476
eV
Raw total energy
-103.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

HfZr2 Hf Pa

Computed at

2023-06-22 20:54:23.114416

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: agm005659712).

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 agm005659712
data_agm005659712
_cell_length_a     3.08523
_cell_length_b     7.98909
_cell_length_c     10.59588
_cell_angle_alpha  93.53851
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.67143
_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
  Hf1 Hf 0.50000 0.69278 0.54777 1.00000
  Hf2 Hf 0.50000 0.14208 0.90446 1.00000
  Hf3 Hf 0.50000 0.30722 0.45223 1.00000
  Hf4 Hf 0.50000 0.85792 0.09554 1.00000
  Zr1 Zr 0.00000 0.05492 0.63753 1.00000
  Zr2 Zr 0.00000 0.94508 0.36247 1.00000
  Pa1 Pa 0.00000 0.57907 0.27753 1.00000
  Pa2 Pa 0.00000 0.21432 0.17813 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.00000 0.78568 0.82187 1.00000
  Pa5 Pa 0.00000 0.42093 0.72247 1.00000
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