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Pm4In8Ni

Alexandria ALEX

Alex-ID: agm006084875 · Space group: Pmm2 (#25)

Basic Information

Formula
Pm4In8Ni
Alex-ID
agm006084875
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
340.99
ų
Cell a
4.6556
Å
Cell b
4.7164
Å
Cell c
15.5295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4In8Ni
Pm
4.00 · 30.8%
In
8.00 · 61.5%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-51.4643
eV
Raw total energy
-51.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.2892
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_19_spg25

Decomposition

PmInNi Pm3In5 PmIn3

Computed at

2023-08-30 16:24:16.171978

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: agm006084875).

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 agm006084875
data_agm006084875
_cell_length_a     4.65565
_cell_length_b     4.71637
_cell_length_c     15.52951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.99306
_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 0.00000 0.08325 1.00000
  Pm2 Pm 0.00000 0.50000 0.60676 1.00000
  Pm3 Pm 0.50000 0.50000 0.39815 1.00000
  Pm4 Pm 0.50000 0.00000 0.91017 1.00000
  In1 In 0.00000 0.00000 0.45907 1.00000
  In2 In 0.00000 0.50000 0.91607 1.00000
  In3 In 0.50000 0.50000 0.07515 1.00000
  In4 In 0.50000 0.00000 0.58070 1.00000
  In5 In 0.00000 0.50000 0.22874 1.00000
  In6 In 0.00000 0.00000 0.75360 1.00000
  In7 In 0.50000 0.00000 0.23318 1.00000
  In8 In 0.50000 0.50000 0.76041 1.00000
  Ni1 Ni 0.00000 0.00000 0.29775 1.00000
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