Navigation

HEAS Data Platform · Materials Science Database

Zr4Cu4Rh3

Alexandria ALEX

Alex-ID: agm005709250 · Space group: Immm (#71)

Basic Information

Formula
Zr4Cu4Rh3
Alex-ID
agm005709250
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.00
ų
Cell a
3.4883
Å
Cell b
3.2934
Å
Cell c
15.9353
Å
α angle
95.90
°
β angle
96.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cu4Rh3
Zr
4.00 · 36.4%
Cu
4.00 · 36.4%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4133
eV/atom
Corrected total energy
-77.4326
eV
Raw total energy
-77.4326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Zr14Cu51 Cu ZrRh

Computed at

2023-07-02 03:22:32.219693

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: agm005709250).

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 agm005709250
data_agm005709250
_cell_length_a     3.48835
_cell_length_b     3.29341
_cell_length_c     15.93535
_cell_angle_alpha  95.89510
_cell_angle_beta   96.27884
_cell_angle_gamma  90.00282
_cell_volume       181.00174
_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 0.55016 0.55165 0.09969 1.00000
  Zr2 Zr 0.44983 0.44839 0.90035 1.00000
  Zr3 Zr 0.81794 0.81754 0.63556 1.00000
  Zr4 Zr 0.18202 0.18248 0.36442 1.00000
  Cu1 Cu 0.09425 0.09593 0.18832 1.00000
  Cu2 Cu 0.26946 0.26980 0.53870 1.00000
  Cu3 Cu 0.73049 0.73022 0.46126 1.00000
  Cu4 Cu 0.90573 0.90410 0.81169 1.00000
  Rh1 Rh 0.63763 0.63867 0.27576 1.00000
  Rh2 Rh 0.36234 0.36135 0.72423 1.00000
  Rh3 Rh 0.00001 0.00003 0.00004 1.00000
Get direct link