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Zr2AlCo2B2Rh3

Alexandria ALEX

Alex-ID: agm010779658 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2AlCo2B2Rh3
Alex-ID
agm010779658
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.23
ų
Cell a
3.1330
Å
Cell b
9.0450
Å
Cell c
9.0773
Å
α angle
90.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCo2B2Rh3
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.7661
eV/atom
Corrected total energy
-156.3184
eV
Raw total energy
-156.3184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
9.1002
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Zr2AlRh5 ZrCo3B2 AlRh ZrB2

Computed at

2024-04-06 15:33:23

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: agm010779658).

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 agm010779658
data_agm010779658
_cell_length_a     3.13303
_cell_length_b     9.04500
_cell_length_c     9.07730
_cell_angle_alpha  90.06433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.23497
_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 0.82281 0.33083 1.00000
  Zr2 Zr 0.00000 0.17719 0.66917 1.00000
  Zr3 Zr 0.00000 0.67544 0.81864 1.00000
  Zr4 Zr 0.00000 0.32456 0.18136 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.27299 0.43455 1.00000
  Co4 Co 0.50000 0.72701 0.56545 1.00000
  B1 B 0.00000 0.38779 0.88829 1.00000
  B2 B 0.00000 0.61221 0.11171 1.00000
  B3 B 0.00000 0.12505 0.39153 1.00000
  B4 B 0.00000 0.87495 0.60847 1.00000
  Rh1 Rh 0.50000 0.22078 0.93364 1.00000
  Rh2 Rh 0.50000 0.77922 0.06636 1.00000
  Rh3 Rh 0.50000 0.43574 0.71744 1.00000
  Rh4 Rh 0.50000 0.56426 0.28256 1.00000
  Rh5 Rh 0.50000 0.93288 0.77642 1.00000
  Rh6 Rh 0.50000 0.06712 0.22358 1.00000
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