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Zr(FeAs)2

Alexandria ALEX

Alex-ID: agm002975868 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr(FeAs)2
Alex-ID
agm002975868
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
144.52
ų
Cell a
7.1225
Å
Cell b
7.1225
Å
Cell c
2.8488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.3907
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-71.0350
eV
Raw total energy
-71.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

FeAs Fe ZrAs

Computed at

2017-08-10 09:27:19

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: agm002975868).

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 agm002975868
data_agm002975868
_cell_length_a     7.12247
_cell_length_b     7.12247
_cell_length_c     2.84877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.51717
_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
  As1 As 0.35075 0.85075 0.00000 1.00000
  As2 As 0.85075 0.64925 0.00000 1.00000
  As3 As 0.64925 0.14925 0.00000 1.00000
  As4 As 0.14925 0.35075 0.00000 1.00000
  Fe1 Fe 0.13617 0.63617 0.50000 1.00000
  Fe2 Fe 0.63617 0.86383 0.50000 1.00000
  Fe3 Fe 0.86383 0.36383 0.50000 1.00000
  Fe4 Fe 0.36383 0.13617 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
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