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Pm3In6Ni5

Alexandria ALEX

Alex-ID: agm005708761 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pm3In6Ni5
Alex-ID
agm005708761
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
564.77
ų
Cell a
4.4138
Å
Cell b
9.5264
Å
Cell c
13.4316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3In6Ni5
Pm
6.00 · 21.4%
In
12.00 · 42.9%
Ni
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-129.0519
eV
Raw total energy
-129.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

PmInNi2 PmInNi4 PmIn3

Computed at

2023-06-30 13:24:33.929672

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: agm005708761).

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 agm005708761
data_agm005708761
_cell_length_a     4.41383
_cell_length_b     9.52640
_cell_length_c     13.43163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.77238
_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 0.24523 0.70128 1.00000
  Pm2 Pm 0.50000 0.75477 0.20128 1.00000
  Pm3 Pm 0.50000 0.75477 0.79872 1.00000
  Pm4 Pm 0.00000 0.27866 0.00000 1.00000
  Pm5 Pm 0.50000 0.72134 0.50000 1.00000
  Pm6 Pm 0.00000 0.24523 0.29872 1.00000
  In1 In 0.00000 0.98404 0.84785 1.00000
  In2 In 0.50000 0.01596 0.65215 1.00000
  In3 In 0.50000 0.41342 0.82114 1.00000
  In4 In 0.50000 0.59751 0.00000 1.00000
  In5 In 0.00000 0.40249 0.50000 1.00000
  In6 In 0.00000 0.58658 0.67886 1.00000
  In7 In 0.00000 0.58658 0.32114 1.00000
  In8 In 0.50000 0.96827 0.00000 1.00000
  In9 In 0.00000 0.98404 0.15215 1.00000
  In10 In 0.50000 0.41342 0.17886 1.00000
  In11 In 0.00000 0.03173 0.50000 1.00000
  In12 In 0.50000 0.01596 0.34785 1.00000
  Ni1 Ni 0.00000 0.55550 0.88878 1.00000
  Ni2 Ni 0.00000 0.86000 0.65898 1.00000
  Ni3 Ni 0.00000 0.77763 0.00000 1.00000
  Ni4 Ni 0.50000 0.44450 0.61122 1.00000
  Ni5 Ni 0.50000 0.22237 0.50000 1.00000
  Ni6 Ni 0.00000 0.55550 0.11122 1.00000
  Ni7 Ni 0.50000 0.44450 0.38878 1.00000
  Ni8 Ni 0.00000 0.86000 0.34102 1.00000
  Ni9 Ni 0.50000 0.14000 0.84102 1.00000
  Ni10 Ni 0.50000 0.14000 0.15898 1.00000
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