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Pm2(Zn2In)3

Alexandria ALEX

Alex-ID: agm005608628 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2(Zn2In)3
Alex-ID
agm005608628
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
243.93
ų
Cell a
4.3549
Å
Cell b
7.4843
Å
Cell c
7.4843
Å
α angle
90.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(Zn2In)3
Pm
2.00 · 18.2%
Zn
6.00 · 54.5%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-26.8201
eV
Raw total energy
-26.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_218_spg65

Decomposition

Pm3Zn11 Pm2Zn17 PmIn3

Computed at

2023-06-13 02:52:08.139104

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: agm005608628).

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 agm005608628
data_agm005608628
_cell_length_a     4.35490
_cell_length_b     7.48431
_cell_length_c     7.48431
_cell_angle_alpha  90.51271
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.92969
_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 0.00000 0.28519 0.71481 1.00000
  Pm2 Pm 0.00000 0.71481 0.28519 1.00000
  Zn1 Zn 0.50000 0.38888 0.38888 1.00000
  Zn2 Zn 0.50000 0.61112 0.61112 1.00000
  Zn3 Zn 0.50000 0.03864 0.35124 1.00000
  Zn4 Zn 0.50000 0.96136 0.64876 1.00000
  Zn5 Zn 0.50000 0.35124 0.03864 1.00000
  Zn6 Zn 0.50000 0.64876 0.96136 1.00000
  In1 In 0.00000 0.22735 0.22735 1.00000
  In2 In 0.00000 0.77265 0.77265 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
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