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Zr4ScRh

Alexandria ALEX

Alex-ID: agm068969986 · Space group: Cmmm (#65)

Basic Information

Formula
Zr4ScRh
Alex-ID
agm068969986
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.57
ų
Cell a
8.0597
Å
Cell b
8.0597
Å
Cell c
3.3543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ScRh
Zr
4.00 · 66.7%
Sc
1.00 · 16.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.2881
eV/atom
Corrected total energy
-49.6043
eV
Raw total energy
-49.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.5224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1146_spg10

Decomposition

ScRh Zr

Computed at

2025-04-14 00:12:31

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: agm068969986).

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 agm068969986
data_agm068969986
_cell_length_a     8.05974
_cell_length_b     8.05974
_cell_length_c     3.35433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.83854
_cell_volume       128.57182
_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 0.81838 0.18162 0.50000 1.00000
  Zr2 Zr 0.18162 0.81838 0.50000 1.00000
  Zr3 Zr 0.35796 0.64204 0.00000 1.00000
  Zr4 Zr 0.64204 0.35796 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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