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Zr2FeB2IrRu4

Alexandria ALEX

Alex-ID: agm011352151 · Space group: P2/m (#10)

Basic Information

Formula
Zr2FeB2IrRu4
Alex-ID
agm011352151
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
271.05
ų
Cell a
3.0775
Å
Cell b
9.4074
Å
Cell c
9.3622
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2FeB2IrRu4
Zr
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ir
2.00 · 10.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.5476
eV/atom
Corrected total energy
-180.7085
eV
Raw total energy
-180.7085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.5646
Total magnetisation
6.7311
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

Zr2B(Ir2Ru)2 Zr2FeB2Ru5 Fe2B ZrB2

Computed at

2024-04-06 15:32:57

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: agm011352151).

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 agm011352151
data_agm011352151
_cell_length_a     3.07754
_cell_length_b     9.40738
_cell_length_c     9.36217
_cell_angle_alpha  90.07426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.04937
_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 0.00000 0.32047 0.82461 1.00000
  Zr2 Zr 0.00000 0.67953 0.17539 1.00000
  Zr3 Zr 0.00000 0.82791 0.67616 1.00000
  Zr4 Zr 0.00000 0.17209 0.32384 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.87516 0.37692 1.00000
  B2 B 0.00000 0.12484 0.62308 1.00000
  B3 B 0.00000 0.37405 0.12112 1.00000
  B4 B 0.00000 0.62595 0.87888 1.00000
  Ir1 Ir 0.50000 0.42984 0.28474 1.00000
  Ir2 Ir 0.50000 0.57016 0.71526 1.00000
  Ru1 Ru 0.50000 0.92920 0.21386 1.00000
  Ru2 Ru 0.50000 0.07080 0.78614 1.00000
  Ru3 Ru 0.50000 0.71417 0.43023 1.00000
  Ru4 Ru 0.50000 0.28583 0.56977 1.00000
  Ru5 Ru 0.50000 0.78558 0.92914 1.00000
  Ru6 Ru 0.50000 0.21442 0.07086 1.00000
  Ru7 Ru 0.50000 0.50000 0.00000 1.00000
  Ru8 Ru 0.50000 0.00000 0.50000 1.00000
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