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Ca2Al2ZnRh5

Alexandria ALEX

Alex-ID: agm005142010 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Al2ZnRh5
Alex-ID
agm005142010
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
333.19
ų
Cell a
3.2068
Å
Cell b
10.1932
Å
Cell c
10.1932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al2ZnRh5
Ca
4.00 · 20.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.5969
eV/atom
Corrected total energy
-110.9997
eV
Raw total energy
-110.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
10.1305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Ca2ZnRh2 Ca5Rh2 Al5ZnRh6 CaRh2

Computed at

2022-07-14 08:53:36.274783

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: agm005142010).

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 agm005142010
data_agm005142010
_cell_length_a     3.20684
_cell_length_b     10.19318
_cell_length_c     10.19318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.19340
_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 0.67286 0.17286 1.00000
  Ca2 Ca 0.00000 0.32714 0.82714 1.00000
  Ca3 Ca 0.00000 0.17286 0.32714 1.00000
  Ca4 Ca 0.00000 0.82714 0.67286 1.00000
  Al1 Al 0.00000 0.12929 0.62929 1.00000
  Al2 Al 0.00000 0.87071 0.37071 1.00000
  Al3 Al 0.00000 0.62929 0.87071 1.00000
  Al4 Al 0.00000 0.37071 0.12929 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.19922 0.06343 1.00000
  Rh2 Rh 0.50000 0.80078 0.93657 1.00000
  Rh3 Rh 0.50000 0.06343 0.80078 1.00000
  Rh4 Rh 0.50000 0.69922 0.43657 1.00000
  Rh5 Rh 0.50000 0.93657 0.19922 1.00000
  Rh6 Rh 0.50000 0.30078 0.56343 1.00000
  Rh7 Rh 0.50000 0.56343 0.69922 1.00000
  Rh8 Rh 0.50000 0.43657 0.30078 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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