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Ca2Zn2Rh

Alexandria ALEX

Alex-ID: agm012533982 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Zn2Rh
Alex-ID
agm012533982
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.45
ų
Cell a
4.2087
Å
Cell b
5.7286
Å
Cell c
10.4040
Å
α angle
81.27
°
β angle
78.26
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn2Rh
Ca
4.00 · 40.0%
Zn
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.3997
eV/atom
Corrected total energy
-31.8206
eV
Raw total energy
-31.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
4.8669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Ca2Zn2Rh

Computed at

2025-01-22 07:45:52

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: agm012533982).

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 agm012533982
data_agm012533982
_cell_length_a     4.20872
_cell_length_b     5.72861
_cell_length_c     10.40400
_cell_angle_alpha  81.27294
_cell_angle_beta   78.26475
_cell_angle_gamma  68.34438
_cell_volume       227.45222
_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 0.00125 0.33242 0.66216 1.00000
  Ca2 Ca 0.79882 0.27550 0.12924 1.00000
  Ca3 Ca 0.99875 0.66758 0.33784 1.00000
  Ca4 Ca 0.20118 0.72450 0.87076 1.00000
  Zn1 Zn 0.67364 0.20629 0.44793 1.00000
  Zn2 Zn 0.51157 0.86908 0.11276 1.00000
  Zn3 Zn 0.32636 0.79371 0.55207 1.00000
  Zn4 Zn 0.48843 0.13092 0.88724 1.00000
  Rh1 Rh 0.29877 0.07765 0.32714 1.00000
  Rh2 Rh 0.70123 0.92235 0.67286 1.00000
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