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Zn2FeB2Ir5

Alexandria ALEX

Alex-ID: agm005137939 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zn2FeB2Ir5
Alex-ID
agm005137939
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
257.53
ų
Cell a
2.8836
Å
Cell b
9.4502
Å
Cell c
9.4502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2FeB2Ir5
Zn
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-140.7521
eV
Raw total energy
-140.7521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.9058
Total magnetisation
7.1187
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Zn2BIr2 FeIr7 Fe2B ZnBIr2

Computed at

2022-07-14 13:14:20.693912

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: agm005137939).

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 agm005137939
data_agm005137939
_cell_length_a     2.88365
_cell_length_b     9.45023
_cell_length_c     9.45023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.52953
_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 0.00000 0.67674 0.17674 1.00000
  Zn2 Zn 0.00000 0.32326 0.82326 1.00000
  Zn3 Zn 0.00000 0.17674 0.32326 1.00000
  Zn4 Zn 0.00000 0.82326 0.67674 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12634 0.62634 1.00000
  B2 B 0.00000 0.87366 0.37366 1.00000
  B3 B 0.00000 0.62634 0.87366 1.00000
  B4 B 0.00000 0.37366 0.12634 1.00000
  Ir1 Ir 0.50000 0.21216 0.07399 1.00000
  Ir2 Ir 0.50000 0.78784 0.92601 1.00000
  Ir3 Ir 0.50000 0.07399 0.78784 1.00000
  Ir4 Ir 0.50000 0.71216 0.42601 1.00000
  Ir5 Ir 0.50000 0.92601 0.21216 1.00000
  Ir6 Ir 0.50000 0.28784 0.57399 1.00000
  Ir7 Ir 0.50000 0.57399 0.71216 1.00000
  Ir8 Ir 0.50000 0.42601 0.28784 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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