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ZrPa2Fe9

Alexandria ALEX

Alex-ID: agm003540652 · Space group: R-3m (#166)

Basic Information

Formula
ZrPa2Fe9
Alex-ID
agm003540652
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.13
ų
Cell a
4.7997
Å
Cell b
4.7997
Å
Cell c
8.8236
Å
α angle
74.22
°
β angle
74.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPa2Fe9
Zr
1.00 · 8.3%
Pa
2.00 · 16.7%
Fe
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1231
eV/atom
Corrected total energy
-105.1866
eV
Raw total energy
-105.1866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6119
Total magnetisation
3.4273
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PaFe2 Fe ZrFe2

Computed at

2022-03-18 21:57:20.640637

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: agm003540652).

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 agm003540652
data_agm003540652
_cell_length_a     4.79970
_cell_length_b     4.79970
_cell_length_c     8.82361
_cell_angle_alpha  74.21783
_cell_angle_beta   74.21783
_cell_angle_gamma  60.00000
_cell_volume       167.13088
_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
  Pa1 Pa 0.85840 0.85840 0.42481 1.00000
  Pa2 Pa 0.14160 0.14160 0.57519 1.00000
  Fe1 Fe 0.66681 0.66681 0.99958 1.00000
  Fe2 Fe 0.33319 0.33319 0.00042 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.42115 0.42115 0.23760 1.00000
  Fe5 Fe 0.92009 0.42115 0.23760 1.00000
  Fe6 Fe 0.42115 0.92009 0.23760 1.00000
  Fe7 Fe 0.57885 0.57885 0.76240 1.00000
  Fe8 Fe 0.57885 0.07991 0.76240 1.00000
  Fe9 Fe 0.07991 0.57885 0.76240 1.00000
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