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Zr4Co3Rh

Alexandria ALEX

Alex-ID: agm017990378 · Space group: Pmm2 (#25)

Basic Information

Formula
Zr4Co3Rh
Alex-ID
agm017990378
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
135.78
ų
Cell a
3.3420
Å
Cell b
4.1525
Å
Cell c
9.7840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Co3Rh
Zr
4.00 · 50.0%
Co
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.4190
eV/atom
Corrected total energy
-66.2676
eV
Raw total energy
-66.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6886
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_84_spg123

Decomposition

ZrCo ZrRh

Computed at

2025-02-27 04:08:29

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: agm017990378).

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 agm017990378
data_agm017990378
_cell_length_a     3.34199
_cell_length_b     4.15251
_cell_length_c     9.78401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.77920
_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 0.50000 0.36863 1.00000
  Zr2 Zr 0.50000 0.50000 0.85139 1.00000
  Zr3 Zr 0.50000 0.00000 0.14555 1.00000
  Zr4 Zr 0.00000 0.00000 0.63999 1.00000
  Co1 Co 0.50000 0.50000 0.58279 1.00000
  Co2 Co 0.50000 0.00000 0.41770 1.00000
  Co3 Co 0.00000 0.00000 0.90781 1.00000
  Rh1 Rh 0.00000 0.50000 0.08613 1.00000
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