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Pm2ZnIn3

Alexandria ALEX

Alex-ID: agm017394778 · Space group: Cm (#8)

Basic Information

Formula
Pm2ZnIn3
Alex-ID
agm017394778
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.91
ų
Cell a
4.8314
Å
Cell b
6.1517
Å
Cell c
6.1297
Å
α angle
75.55
°
β angle
66.74
°
γ angle
66.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnIn3
Pm
2.00 · 33.3%
Zn
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4405
eV/atom
Corrected total energy
-21.7312
eV
Raw total energy
-21.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_763_spg166

Decomposition

Pm3In5 PmZnIn PmIn3

Computed at

2025-04-15 11:29:32

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: agm017394778).

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 agm017394778
data_agm017394778
_cell_length_a     4.83138
_cell_length_b     6.15171
_cell_length_c     6.12965
_cell_angle_alpha  75.55452
_cell_angle_beta   66.73713
_cell_angle_gamma  66.83005
_cell_volume       152.91319
_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 0.51565 0.73909 0.22955 1.00000
  Pm2 Pm 0.48178 0.27133 0.76531 1.00000
  Zn1 Zn 0.16996 0.28547 0.37388 1.00000
  In1 In 0.84851 0.66386 0.63952 1.00000
  In2 In 0.82121 0.16513 0.19199 1.00000
  In3 In 0.16289 0.87511 0.79975 1.00000
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