Navigation

HEAS Data Platform · Materials Science Database

Pm3ScInOs

Alexandria ALEX

Alex-ID: agm020022129 · Space group: Immm (#71)

Basic Information

Formula
Pm3ScInOs
Alex-ID
agm020022129
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.71
ų
Cell a
8.8736
Å
Cell b
8.8736
Å
Cell c
7.3065
Å
α angle
65.72
°
β angle
114.28
°
γ angle
140.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ScInOs
Pm
6.00 · 50.0%
Sc
2.00 · 16.7%
In
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-73.1145
eV
Raw total energy
-73.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_536_spg12

Decomposition

Pm3ScInOs

Computed at

2024-12-12 00:52:56

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: agm020022129).

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 agm020022129
data_agm020022129
_cell_length_a     8.87363
_cell_length_b     8.87363
_cell_length_c     7.30652
_cell_angle_alpha  65.72309
_cell_angle_beta   114.27691
_cell_angle_gamma  140.57059
_cell_volume       328.71217
_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 0.32634 0.67366 0.82618 1.00000
  Pm2 Pm 0.11799 0.88201 0.37169 1.00000
  Pm3 Pm 0.11803 0.88197 0.86532 1.00000
  Pm4 Pm 0.88197 0.11803 0.13468 1.00000
  Pm5 Pm 0.88201 0.11799 0.62831 1.00000
  Pm6 Pm 0.67366 0.32634 0.17382 1.00000
  Sc1 Sc 0.49994 0.50006 0.29529 1.00000
  Sc2 Sc 0.50006 0.49994 0.70471 1.00000
  In1 In 0.31020 0.68980 0.31069 1.00000
  In2 In 0.68980 0.31020 0.68931 1.00000
  Os1 Os 0.75261 0.75261 0.00000 1.00000
  Os2 Os 0.24739 0.24739 0.00000 1.00000
Get direct link