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PmZnIn2

Alexandria ALEX

Alex-ID: agm005685344 · Space group: Cmcm (#63)

Basic Information

Formula
PmZnIn2
Alex-ID
agm005685344
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
387.15
ų
Cell a
4.5502
Å
Cell b
9.7848
Å
Cell c
8.9883
Å
α angle
90.00
°
β angle
104.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZnIn2
Pm
4.00 · 25.0%
Zn
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.3519
eV/atom
Corrected total energy
-51.9030
eV
Raw total energy
-51.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
5.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Pm3Zn11 PmZnIn PmIn3

Computed at

2023-07-13 18:45:51.749376

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: agm005685344).

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 agm005685344
data_agm005685344
_cell_length_a     4.55021
_cell_length_b     9.78478
_cell_length_c     8.98829
_cell_angle_alpha  90.00000
_cell_angle_beta   104.66214
_cell_angle_gamma  90.00000
_cell_volume       387.15191
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.31144 0.75000 0.62289 1.00000
  Pm4 Pm 0.68856 0.25000 0.37711 1.00000
  Zn1 Zn 0.14022 0.46916 0.28044 1.00000
  Zn2 Zn 0.85978 0.96916 0.71956 1.00000
  Zn3 Zn 0.14022 0.03084 0.28044 1.00000
  Zn4 Zn 0.85978 0.53084 0.71956 1.00000
  In1 In 0.89045 0.25000 0.78090 1.00000
  In2 In 0.95034 0.75000 0.90067 1.00000
  In3 In 0.10955 0.75000 0.21910 1.00000
  In4 In 0.04966 0.25000 0.09933 1.00000
  In5 In 0.69801 0.59187 0.39602 1.00000
  In6 In 0.30199 0.40813 0.60398 1.00000
  In7 In 0.30199 0.09187 0.60398 1.00000
  In8 In 0.69801 0.90813 0.39602 1.00000
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