Zn10Fe(B4Rh9)2

Alexandria ALEX

Alex-ID: agm006232913 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula

Zn10Fe(B4Rh9)2

Alex-ID

agm006232913

Elements

Sites

Space group

P4/mbm (#127)

Crystal system

tetragonal

Volume

921.72

Å³

Cell a

17.9069

Cell b

17.9069

Cell c

2.8745

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn10Fe(B4Rh9)2

20.00 · 27.0%

2.00 · 2.7%

16.00 · 21.6%

36.00 · 48.6%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-0.3993

eV/atom

Corrected total energy

-443.5317

Raw total energy

-443.5317

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0328

DOS at Fermi level

21.2298

Total magnetisation

8.7815

μB

Additional Information

Prototype ID

AB8C10D18_0_spg127

Decomposition

Zn5B3Rh7 Fe2B Zn2FeRh3 ZnBRh2

Computed at

2024-03-20 03:56:49

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: agm006232913).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006232913
data_agm006232913
_cell_length_a     17.90691
_cell_length_b     17.90691
_cell_length_c     2.87448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       921.72485
_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
  Zn1 Zn 0.78767 0.71233 0.50000 1.00000
  Zn2 Zn 0.71233 0.21233 0.50000 1.00000
  Zn3 Zn 0.81232 0.96903 0.50000 1.00000
  Zn4 Zn 0.33212 0.16788 0.50000 1.00000
  Zn5 Zn 0.94971 0.44971 0.50000 1.00000
  Zn6 Zn 0.83212 0.33212 0.50000 1.00000
  Zn7 Zn 0.55029 0.94971 0.50000 1.00000
  Zn8 Zn 0.16788 0.66788 0.50000 1.00000
  Zn9 Zn 0.44971 0.05029 0.50000 1.00000
  Zn10 Zn 0.68768 0.46903 0.50000 1.00000
  Zn11 Zn 0.31232 0.53097 0.50000 1.00000
  Zn12 Zn 0.28767 0.78767 0.50000 1.00000
  Zn13 Zn 0.66788 0.83212 0.50000 1.00000
  Zn14 Zn 0.18768 0.03097 0.50000 1.00000
  Zn15 Zn 0.96903 0.18768 0.50000 1.00000
  Zn16 Zn 0.53097 0.68768 0.50000 1.00000
  Zn17 Zn 0.21233 0.28767 0.50000 1.00000
  Zn18 Zn 0.05029 0.55029 0.50000 1.00000
  Zn19 Zn 0.03097 0.81232 0.50000 1.00000
  Zn20 Zn 0.46903 0.31232 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.16771 0.87531 0.50000 1.00000
  B2 B 0.96011 0.66537 0.50000 1.00000
  B3 B 0.66537 0.03989 0.50000 1.00000
  B4 B 0.62469 0.33229 0.50000 1.00000
  B5 B 0.33463 0.96011 0.50000 1.00000
  B6 B 0.46011 0.83463 0.50000 1.00000
  B7 B 0.83229 0.12469 0.50000 1.00000
  B8 B 0.37531 0.66771 0.50000 1.00000
  B9 B 0.03989 0.33463 0.50000 1.00000
  B10 B 0.66771 0.62469 0.50000 1.00000
  B11 B 0.83463 0.53989 0.50000 1.00000
  B12 B 0.87531 0.83229 0.50000 1.00000
  B13 B 0.53989 0.16537 0.50000 1.00000
  B14 B 0.12469 0.16771 0.50000 1.00000
  B15 B 0.16537 0.46011 0.50000 1.00000
  B16 B 0.33229 0.37531 0.50000 1.00000
  Rh1 Rh 0.25642 0.90989 0.00000 1.00000
  Rh2 Rh 0.75642 0.59011 0.00000 1.00000
  Rh3 Rh 0.45342 0.17464 0.00000 1.00000
  Rh4 Rh 0.28865 0.65792 0.00000 1.00000
  Rh5 Rh 0.89999 0.06604 0.00000 1.00000
  Rh6 Rh 0.39999 0.43396 0.00000 1.00000
  Rh7 Rh 0.08154 0.41846 0.00000 1.00000
  Rh8 Rh 0.24358 0.40989 0.00000 1.00000
  Rh9 Rh 0.84208 0.21135 0.00000 1.00000
  Rh10 Rh 0.34208 0.28865 0.00000 1.00000
  Rh11 Rh 0.59011 0.24358 0.00000 1.00000
  Rh12 Rh 0.32536 0.04658 0.00000 1.00000
  Rh13 Rh 0.58154 0.08154 0.00000 1.00000
  Rh14 Rh 0.67464 0.95342 0.00000 1.00000
  Rh15 Rh 0.17464 0.54658 0.00000 1.00000
  Rh16 Rh 0.06604 0.10001 0.00000 1.00000
  Rh17 Rh 0.10001 0.93396 0.00000 1.00000
  Rh18 Rh 0.15792 0.78865 0.00000 1.00000
  Rh19 Rh 0.95342 0.32536 0.00000 1.00000
  Rh20 Rh 0.04658 0.67464 0.00000 1.00000
  Rh21 Rh 0.21135 0.15792 0.00000 1.00000
  Rh22 Rh 0.43396 0.60001 0.00000 1.00000
  Rh23 Rh 0.90989 0.74358 0.00000 1.00000
  Rh24 Rh 0.74358 0.09011 0.00000 1.00000
  Rh25 Rh 0.54658 0.82536 0.00000 1.00000
  Rh26 Rh 0.65792 0.71135 0.00000 1.00000
  Rh27 Rh 0.78865 0.84208 0.00000 1.00000
  Rh28 Rh 0.09011 0.25642 0.00000 1.00000
  Rh29 Rh 0.91846 0.58154 0.00000 1.00000
  Rh30 Rh 0.41846 0.91846 0.00000 1.00000
  Rh31 Rh 0.40989 0.75642 0.00000 1.00000
  Rh32 Rh 0.93396 0.89999 0.00000 1.00000
  Rh33 Rh 0.56604 0.39999 0.00000 1.00000
  Rh34 Rh 0.71135 0.34208 0.00000 1.00000
  Rh35 Rh 0.82536 0.45342 0.00000 1.00000
  Rh36 Rh 0.60001 0.56604 0.00000 1.00000

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