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Ca2Zn2Pt5Rh

Alexandria ALEX

Alex-ID: agm005132226 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Zn2Pt5Rh
Alex-ID
agm005132226
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
347.56
ų
Cell a
3.8804
Å
Cell b
9.4641
Å
Cell c
9.4641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn2Pt5Rh
Ca
4.00 · 20.0%
Zn
4.00 · 20.0%
Pt
10.00 · 50.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
-0.5273
eV/atom
Corrected total energy
-99.2500
eV
Raw total energy
-99.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.4702
Total magnetisation
1.2131
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaPt2 Zn2PtRh

Computed at

2022-07-14 16:58:34.095303

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: agm005132226).

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 agm005132226
data_agm005132226
_cell_length_a     3.88039
_cell_length_b     9.46408
_cell_length_c     9.46408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.56236
_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 0.67780 0.17780 1.00000
  Ca2 Ca 0.00000 0.32220 0.82220 1.00000
  Ca3 Ca 0.00000 0.17780 0.32220 1.00000
  Ca4 Ca 0.00000 0.82220 0.67780 1.00000
  Zn1 Zn 0.00000 0.12230 0.62230 1.00000
  Zn2 Zn 0.00000 0.87770 0.37770 1.00000
  Zn3 Zn 0.00000 0.62230 0.87770 1.00000
  Zn4 Zn 0.00000 0.37770 0.12230 1.00000
  Pt1 Pt 0.50000 0.20444 0.06373 1.00000
  Pt2 Pt 0.50000 0.79556 0.93627 1.00000
  Pt3 Pt 0.50000 0.06373 0.79556 1.00000
  Pt4 Pt 0.50000 0.70444 0.43627 1.00000
  Pt5 Pt 0.50000 0.93627 0.20444 1.00000
  Pt6 Pt 0.50000 0.29556 0.56373 1.00000
  Pt7 Pt 0.50000 0.56373 0.70444 1.00000
  Pt8 Pt 0.50000 0.43627 0.29556 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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