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Zr(PaFe)2

Alexandria ALEX

Alex-ID: agm005951990 · Space group: C2/m (#12)

Basic Information

Formula
Zr(PaFe)2
Alex-ID
agm005951990
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.57
ų
Cell a
3.4566
Å
Cell b
6.1330
Å
Cell c
9.6841
Å
α angle
77.15
°
β angle
79.72
°
γ angle
73.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(PaFe)2
Zr
2.00 · 20.0%
Pa
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.1571
eV/atom
Corrected total energy
-90.5130
eV
Raw total energy
-90.5129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
13.5225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2434_spg12

Decomposition

Zr2PaFe2 Pa2Fe PaFe

Computed at

2023-08-03 18:21:35.451150

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: agm005951990).

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 agm005951990
data_agm005951990
_cell_length_a     3.45664
_cell_length_b     6.13301
_cell_length_c     9.68407
_cell_angle_alpha  77.14905
_cell_angle_beta   79.71862
_cell_angle_gamma  73.63101
_cell_volume       190.56583
_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 0.69795 0.96336 0.64073 1.00000
  Zr2 Zr 0.30205 0.03664 0.35927 1.00000
  Pa1 Pa 0.05600 0.59354 0.29445 1.00000
  Pa2 Pa 0.16922 0.73706 0.92449 1.00000
  Pa3 Pa 0.94400 0.40646 0.70555 1.00000
  Pa4 Pa 0.83078 0.26294 0.07551 1.00000
  Fe1 Fe 0.38218 0.66516 0.57045 1.00000
  Fe2 Fe 0.47312 0.16656 0.88724 1.00000
  Fe3 Fe 0.61782 0.33484 0.42955 1.00000
  Fe4 Fe 0.52688 0.83344 0.11276 1.00000
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