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Zr7Fe2Rh

Alexandria ALEX

Alex-ID: agm034195343 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr7Fe2Rh
Alex-ID
agm034195343
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
394.02
ų
Cell a
10.9427
Å
Cell b
10.9427
Å
Cell c
3.2905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Fe2Rh
Zr
14.00 · 70.0%
Fe
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-173.4113
eV
Raw total energy
-173.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9576
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C7_15_spg127

Decomposition

Zr3Fe Zr4FeRh

Computed at

2024-12-03 02:45:30

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: agm034195343).

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 agm034195343
data_agm034195343
_cell_length_a     10.94271
_cell_length_b     10.94271
_cell_length_c     3.29055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.02020
_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 0.17816 0.67816 0.00000 1.00000
  Zr2 Zr 0.82184 0.32184 0.00000 1.00000
  Zr3 Zr 0.32184 0.17816 0.00000 1.00000
  Zr4 Zr 0.67816 0.82184 0.00000 1.00000
  Zr5 Zr 0.06091 0.20301 0.50000 1.00000
  Zr6 Zr 0.93909 0.79699 0.50000 1.00000
  Zr7 Zr 0.79699 0.06091 0.50000 1.00000
  Zr8 Zr 0.43909 0.70301 0.50000 1.00000
  Zr9 Zr 0.20301 0.93909 0.50000 1.00000
  Zr10 Zr 0.56091 0.29699 0.50000 1.00000
  Zr11 Zr 0.70301 0.56091 0.50000 1.00000
  Zr12 Zr 0.29699 0.43909 0.50000 1.00000
  Zr13 Zr 0.00000 0.50000 0.50000 1.00000
  Zr14 Zr 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.63210 0.13210 0.00000 1.00000
  Fe2 Fe 0.36790 0.86790 0.00000 1.00000
  Fe3 Fe 0.86790 0.63210 0.00000 1.00000
  Fe4 Fe 0.13210 0.36790 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
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