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ZrPaFe

Alexandria ALEX

Alex-ID: agm005652448 · Space group: Pbcm (#57)

Basic Information

Formula
ZrPaFe
Alex-ID
agm005652448
Elements
3
Sites
12
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
232.04
ų
Cell a
5.4610
Å
Cell b
6.7499
Å
Cell c
6.2950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaFe
Zr
4.00 · 33.3%
Pa
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.1955
eV/atom
Corrected total energy
-108.3843
eV
Raw total energy
-108.3843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.8100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7_spg57

Decomposition

Zr2PaFe2 Pa2Fe Zr2PaFe

Computed at

2023-06-17 08:29:03.032153

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: agm005652448).

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 agm005652448
data_agm005652448
_cell_length_a     5.46103
_cell_length_b     6.74985
_cell_length_c     6.29500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.04109
_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 0.75000 0.42127 0.91246 1.00000
  Zr2 Zr 0.25000 0.57873 0.08754 1.00000
  Zr3 Zr 0.75000 0.57873 0.41246 1.00000
  Zr4 Zr 0.25000 0.42127 0.58754 1.00000
  Pa1 Pa 0.75000 0.11423 0.55460 1.00000
  Pa2 Pa 0.25000 0.88577 0.44540 1.00000
  Pa3 Pa 0.75000 0.88577 0.05460 1.00000
  Pa4 Pa 0.25000 0.11423 0.94540 1.00000
  Fe1 Fe 0.00000 0.21603 0.25000 1.00000
  Fe2 Fe 0.50000 0.78397 0.75000 1.00000
  Fe3 Fe 0.00000 0.78397 0.75000 1.00000
  Fe4 Fe 0.50000 0.21603 0.25000 1.00000
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