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ZrSc3Rh4

Alexandria ALEX

Alex-ID: agm045778158 · Space group: Cmmm (#65)

Basic Information

Formula
ZrSc3Rh4
Alex-ID
agm045778158
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.47
ų
Cell a
5.6265
Å
Cell b
5.6265
Å
Cell c
4.5618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3Rh4
Zr
1.00 · 12.5%
Sc
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.9637
eV/atom
Corrected total energy
-64.6585
eV
Raw total energy
-64.6585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

ZrSc5Rh6 ZrRh

Computed at

2024-12-20 09:39:58

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: agm045778158).

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 agm045778158
data_agm045778158
_cell_length_a     5.62653
_cell_length_b     5.62653
_cell_length_c     4.56182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.84253
_cell_volume       137.47116
_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 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.25364 0.74636 0.00000 1.00000
  Sc3 Sc 0.74636 0.25364 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.75356 0.75356 0.00000 1.00000
  Rh4 Rh 0.24644 0.24644 0.00000 1.00000
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