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Pr2(Zn2Cd)3

Alexandria ALEX

Alex-ID: agm005607348 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2(Zn2Cd)3
Alex-ID
agm005607348
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
243.15
ų
Cell a
4.3480
Å
Cell b
7.4971
Å
Cell c
7.4971
Å
α angle
95.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(Zn2Cd)3
Pr
2.00 · 18.2%
Zn
6.00 · 54.5%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-21.5114
eV
Raw total energy
-21.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.7528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_364_spg65

Decomposition

PrZn2Cd Pr2Zn17 Pr11Cd45

Computed at

2023-06-13 03:09:16.314640

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: agm005607348).

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 agm005607348
data_agm005607348
_cell_length_a     4.34799
_cell_length_b     7.49708
_cell_length_c     7.49708
_cell_angle_alpha  95.76616
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.14773
_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
  Pr1 Pr 0.00000 0.29030 0.70970 1.00000
  Pr2 Pr 0.00000 0.70970 0.29030 1.00000
  Zn1 Zn 0.50000 0.38350 0.38350 1.00000
  Zn2 Zn 0.50000 0.61650 0.61650 1.00000
  Zn3 Zn 0.50000 0.04350 0.35499 1.00000
  Zn4 Zn 0.50000 0.95650 0.64501 1.00000
  Zn5 Zn 0.50000 0.35499 0.04350 1.00000
  Zn6 Zn 0.50000 0.64501 0.95650 1.00000
  Cd1 Cd 0.00000 0.21318 0.21318 1.00000
  Cd2 Cd 0.00000 0.78682 0.78682 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
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