Navigation

HEAS Data Platform · Materials Science Database

PmZnIn

Alexandria ALEX

Alex-ID: agm070606352 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
PmZnIn
Alex-ID
agm070606352
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
146.09
ų
Cell a
6.0540
Å
Cell b
6.0540
Å
Cell c
6.0540
Å
α angle
134.02
°
β angle
103.95
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZnIn
Pm
2.00 · 33.3%
Zn
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4393
eV/atom
Corrected total energy
-20.2330
eV
Raw total energy
-20.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
2.5134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13056_spg5

Decomposition

PmZnIn

Computed at

2025-01-17 14:54:29

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: agm070606352).

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 agm070606352
data_agm070606352
_cell_length_a     6.05399
_cell_length_b     6.05399
_cell_length_c     6.05399
_cell_angle_alpha  134.01624
_cell_angle_beta   103.95256
_cell_angle_gamma  93.67055
_cell_volume       146.08616
_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
  Pm1 Pm 0.15320 0.65320 0.50000 1.00000
  Pm2 Pm 0.64004 0.64004 0.00000 1.00000
  Zn1 Zn 0.27324 0.97788 0.29535 1.00000
  Zn2 Zn 0.68253 0.97788 0.70465 1.00000
  In1 In 0.58861 0.31537 0.27324 1.00000
  In2 In 0.04214 0.31537 0.72676 1.00000
Get direct link