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PmSc2In

Alexandria ALEX

Alex-ID: agm005685655 · Space group: Cmcm (#63)

Basic Information

Formula
PmSc2In
Alex-ID
agm005685655
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.46
ų
Cell a
8.2028
Å
Cell b
8.2028
Å
Cell c
8.1087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc2In
Pm
2.00 · 25.0%
Sc
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.1349
eV/atom
Corrected total energy
-41.4461
eV
Raw total energy
-41.4461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.4368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_913_spg11

Decomposition

Sc3In Pm3In

Computed at

2023-07-15 12:35:05.855958

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: agm005685655).

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 agm005685655
data_agm005685655
_cell_length_a     8.20278
_cell_length_b     8.20278
_cell_length_c     8.10870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.08243
_cell_volume       212.45976
_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 0.73701 0.26299 0.25000 1.00000
  Pm2 Pm 0.26299 0.73701 0.75000 1.00000
  Sc1 Sc 0.59616 0.40384 0.93967 1.00000
  Sc2 Sc 0.40384 0.59616 0.06033 1.00000
  Sc3 Sc 0.40384 0.59616 0.43967 1.00000
  Sc4 Sc 0.59616 0.40384 0.56033 1.00000
  In1 In 0.04424 0.95576 0.25000 1.00000
  In2 In 0.95576 0.04424 0.75000 1.00000
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