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CaPr(ZnSn)2

Alexandria ALEX

Alex-ID: agm046849335 · Space group: P-3m1 (#164)

Basic Information

Formula
CaPr(ZnSn)2
Alex-ID
agm046849335
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.93
ų
Cell a
4.5897
Å
Cell b
4.5897
Å
Cell c
8.3833
Å
α angle
89.99
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(ZnSn)2
Ca
1.00 · 16.7%
Pr
1.00 · 16.7%
Zn
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-20.6122
eV
Raw total energy
-20.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

CaZnSn PrZnSn

Computed at

2025-04-16 13:17:43

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: agm046849335).

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 agm046849335
data_agm046849335
_cell_length_a     4.58973
_cell_length_b     4.58973
_cell_length_c     8.38334
_cell_angle_alpha  89.98982
_cell_angle_beta   90.01018
_cell_angle_gamma  120.00822
_cell_volume       152.92743
_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 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66661 0.33339 0.21224 1.00000
  Zn2 Zn 0.33339 0.66661 0.78776 1.00000
  Sn1 Sn 0.66667 0.33333 0.74053 1.00000
  Sn2 Sn 0.33333 0.66667 0.25947 1.00000
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