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CaZn11Rh

Alexandria ALEX

Alex-ID: agm005702012 · Space group: C2/m (#12)

Basic Information

Formula
CaZn11Rh
Alex-ID
agm005702012
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.90
ų
Cell a
5.2096
Å
Cell b
6.8297
Å
Cell c
6.9559
Å
α angle
81.08
°
β angle
68.01
°
γ angle
65.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn11Rh
Ca
1.00 · 7.7%
Zn
11.00 · 84.6%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-26.0430
eV
Raw total energy
-26.0430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Ca2Zn17 Ca3Zn11 Zn3Rh

Computed at

2023-06-29 14:23:00.025081

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: agm005702012).

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 agm005702012
data_agm005702012
_cell_length_a     5.20964
_cell_length_b     6.82966
_cell_length_c     6.95586
_cell_angle_alpha  81.08322
_cell_angle_beta   68.00794
_cell_angle_gamma  65.54937
_cell_volume       208.90128
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28542 0.21783 0.21941 1.00000
  Zn2 Zn 0.71458 0.78217 0.78059 1.00000
  Zn3 Zn 0.49517 0.78217 0.21941 1.00000
  Zn4 Zn 0.50483 0.21783 0.78059 1.00000
  Zn5 Zn 0.37472 0.64262 0.65246 1.00000
  Zn6 Zn 0.62528 0.35738 0.34754 1.00000
  Zn7 Zn 0.97283 0.35738 0.65246 1.00000
  Zn8 Zn 0.02717 0.64262 0.34754 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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