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PrZnAgSb2

Alexandria ALEX

Alex-ID: agm023913499 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
PrZnAgSb2
Alex-ID
agm023913499
Elements
4
Sites
5
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
135.18
ų
Cell a
4.6231
Å
Cell b
4.6231
Å
Cell c
7.3033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnAgSb2
Pr
1.00 · 20.0%
Zn
1.00 · 20.0%
Ag
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.4579
eV/atom
Corrected total energy
-19.4478
eV
Raw total energy
-19.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
0.4046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_88_spg156

Decomposition

Zn15Ag Pr2ZnSb4 PrAgSb2

Computed at

2025-04-16 18:54:15

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: agm023913499).

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 agm023913499
data_agm023913499
_cell_length_a     4.62312
_cell_length_b     4.62312
_cell_length_c     7.30326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.18152
_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 0.00000 0.98685 1.00000
  Zn1 Zn 0.66667 0.33333 0.36467 1.00000
  Ag1 Ag 0.33333 0.66667 0.65286 1.00000
  Sb1 Sb 0.33333 0.66667 0.25167 1.00000
  Sb2 Sb 0.66667 0.33333 0.74394 1.00000
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