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Zr2CrB2Ir3Ru2

Alexandria ALEX

Alex-ID: agm010790175 · Space group: P2/m (#10)

Basic Information

Formula
Zr2CrB2Ir3Ru2
Alex-ID
agm010790175
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.81
ų
Cell a
3.1040
Å
Cell b
9.4455
Å
Cell c
9.4075
Å
α angle
90.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CrB2Ir3Ru2
Zr
4.00 · 20.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.6094
eV/atom
Corrected total energy
-182.6067
eV
Raw total energy
-182.6067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.5950
Total magnetisation
5.0817
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Zr3B2Ru5 Zr2B(Ir2Ru)2 ZrB2 CrB ZrRu

Computed at

2024-07-20 06:07:27.187152

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: agm010790175).

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 agm010790175
data_agm010790175
_cell_length_a     3.10396
_cell_length_b     9.44550
_cell_length_c     9.40754
_cell_angle_alpha  90.12028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.81404
_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 0.82431 0.67133 1.00000
  Zr2 Zr 0.00000 0.17569 0.32867 1.00000
  Zr3 Zr 0.00000 0.67507 0.17767 1.00000
  Zr4 Zr 0.00000 0.32493 0.82233 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.37726 0.12246 1.00000
  B2 B 0.00000 0.62274 0.87754 1.00000
  B3 B 0.00000 0.12478 0.62104 1.00000
  B4 B 0.00000 0.87522 0.37896 1.00000
  Ir1 Ir 0.50000 0.21742 0.07100 1.00000
  Ir2 Ir 0.50000 0.78258 0.92900 1.00000
  Ir3 Ir 0.50000 0.42854 0.28281 1.00000
  Ir4 Ir 0.50000 0.57146 0.71719 1.00000
  Ir5 Ir 0.50000 0.92938 0.21721 1.00000
  Ir6 Ir 0.50000 0.07062 0.78279 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.28424 0.57123 1.00000
  Ru4 Ru 0.50000 0.71576 0.42877 1.00000
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