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ZrGeRh

Alexandria ALEX

Alex-ID: agm005589609 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrGeRh
Alex-ID
agm005589609
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
305.57
ų
Cell a
3.8547
Å
Cell b
6.7775
Å
Cell c
11.6969
Å
α angle
89.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGeRh
Zr
6.00 · 33.3%
Ge
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.9371
eV/atom
Corrected total energy
-139.9689
eV
Raw total energy
-139.9689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
12.0826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

ZrGeRh

Computed at

2023-06-17 13:25:05.998925

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: agm005589609).

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 agm005589609
data_agm005589609
_cell_length_a     3.85468
_cell_length_b     6.77746
_cell_length_c     11.69688
_cell_angle_alpha  89.43557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.56556
_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 0.75000 0.53085 0.38102 1.00000
  Zr2 Zr 0.25000 0.97809 0.70791 1.00000
  Zr3 Zr 0.75000 0.02191 0.29209 1.00000
  Zr4 Zr 0.75000 0.65933 0.07830 1.00000
  Zr5 Zr 0.25000 0.46915 0.61898 1.00000
  Zr6 Zr 0.25000 0.34067 0.92170 1.00000
  Ge1 Ge 0.25000 0.76253 0.91638 1.00000
  Ge2 Ge 0.75000 0.27380 0.75041 1.00000
  Ge3 Ge 0.75000 0.76320 0.58183 1.00000
  Ge4 Ge 0.75000 0.23747 0.08362 1.00000
  Ge5 Ge 0.25000 0.23680 0.41817 1.00000
  Ge6 Ge 0.25000 0.72620 0.24959 1.00000
  Rh1 Rh 0.25000 0.99060 0.09431 1.00000
  Rh2 Rh 0.25000 0.85346 0.45477 1.00000
  Rh3 Rh 0.75000 0.64277 0.79376 1.00000
  Rh4 Rh 0.75000 0.14654 0.54523 1.00000
  Rh5 Rh 0.25000 0.35723 0.20624 1.00000
  Rh6 Rh 0.75000 0.00940 0.90569 1.00000
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