Navigation

HEAS Data Platform · Materials Science Database

Pm3(InAg)4

Alexandria ALEX

Alex-ID: agm005695933 · Space group: Immm (#71)

Basic Information

Formula
Pm3(InAg)4
Alex-ID
agm005695933
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.84
ų
Cell a
4.6089
Å
Cell b
7.4840
Å
Cell c
8.9981
Å
α angle
114.57
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(InAg)4
Pm
3.00 · 27.3%
In
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.3015
eV/atom
Corrected total energy
-40.0520
eV
Raw total energy
-40.0520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pm3In5 PmInAg2 PmIn3

Computed at

2023-06-29 19:24:50.549003

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: agm005695933).

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 agm005695933
data_agm005695933
_cell_length_a     4.60894
_cell_length_b     7.48398
_cell_length_c     8.99807
_cell_angle_alpha  114.57385
_cell_angle_beta   104.83919
_cell_angle_gamma  90.00000
_cell_volume       270.83694
_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 0.12530 0.12530 0.25059 1.00000
  Pm2 Pm 0.87470 0.87470 0.74941 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  In1 In 0.33088 0.13025 0.66177 1.00000
  In2 In 0.66912 0.46848 0.33823 1.00000
  In3 In 0.66912 0.86975 0.33823 1.00000
  In4 In 0.33088 0.53152 0.66177 1.00000
  Ag1 Ag 0.21530 0.71530 0.43060 1.00000
  Ag2 Ag 0.78470 0.28470 0.56940 1.00000
  Ag3 Ag 0.50000 0.81055 1.00000 1.00000
  Ag4 Ag 0.50000 0.18945 0.00000 1.00000
Get direct link