Navigation

HEAS Data Platform · Materials Science Database

Pm4SnIr2

Alexandria ALEX

Alex-ID: agm003458564 · Space group: I4_1/amd (#141)

Basic Information

Formula
Pm4SnIr2
Alex-ID
agm003458564
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
421.80
ų
Cell a
8.1781
Å
Cell b
8.1782
Å
Cell c
8.1886
Å
α angle
109.49
°
β angle
109.48
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SnIr2
Pm
8.00 · 57.1%
Sn
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.5065
eV/atom
Corrected total energy
-88.5450
eV
Raw total energy
-88.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Pm5Sn2Ir Pm2SnIr2 Pm5Ir3

Computed at

2022-02-19 21:59:03.837490

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: agm003458564).

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 agm003458564
data_agm003458564
_cell_length_a     8.17811
_cell_length_b     8.17819
_cell_length_c     8.18859
_cell_angle_alpha  109.48945
_cell_angle_beta   109.48375
_cell_angle_gamma  109.40193
_cell_volume       421.79678
_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 0.91311 0.23090 0.31844 1.00000
  Pm2 Pm 0.33702 0.51912 0.18164 1.00000
  Pm3 Pm 0.91245 0.59466 0.68159 1.00000
  Pm4 Pm 0.76912 0.08691 0.68153 1.00000
  Pm5 Pm 0.40538 0.08761 0.31844 1.00000
  Pm6 Pm 0.33747 0.15536 0.81833 1.00000
  Pm7 Pm 0.48084 0.66315 0.81855 1.00000
  Pm8 Pm 0.84459 0.66227 0.18148 1.00000
  Sn1 Sn 0.24998 0.74994 0.50000 1.00000
  Sn2 Sn 0.00005 0.00010 1.00000 1.00000
  Ir1 Ir 0.62496 0.37501 0.74996 1.00000
  Ir2 Ir 0.62505 0.87500 0.25004 1.00000
  Ir3 Ir 0.62499 0.37494 0.24995 1.00000
  Ir4 Ir 0.12499 0.37504 0.75005 1.00000
Get direct link