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Sc3InP4

Alexandria ALEX

Alex-ID: agm005489758 · Space group: R3m (#160)

Basic Information

Formula
Sc3InP4
Alex-ID
agm005489758
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
209.27
ų
Cell a
13.8968
Å
Cell b
13.8968
Å
Cell c
13.8968
Å
α angle
17.39
°
β angle
17.39
°
γ angle
17.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3InP4
Sc
3.00 · 37.5%
In
1.00 · 12.5%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4103
eV/atom
Formation energy
-0.7579
eV/atom
Corrected total energy
-49.4673
eV
Raw total energy
-49.4673
eV

Electronic Structure

Indirect band gap
1.1173
eV
Direct band gap
1.5904
eV
DOS at Fermi level
-0.0068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_64_spg160

Decomposition

InP ScP

Computed at

2023-03-20 10:15:48.265651

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: agm005489758).

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 agm005489758
data_agm005489758
_cell_length_a     13.89681
_cell_length_b     13.89681
_cell_length_c     13.89681
_cell_angle_alpha  17.39278
_cell_angle_beta   17.39278
_cell_angle_gamma  17.39278
_cell_volume       209.27110
_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
  Sc1 Sc 0.99978 0.99978 0.99978 1.00000
  Sc2 Sc 0.25007 0.25007 0.25007 1.00000
  Sc3 Sc 0.50087 0.50087 0.50087 1.00000
  In1 In 0.74969 0.74969 0.74969 1.00000
  P1 P 0.93716 0.93716 0.93716 1.00000
  P2 P 0.18753 0.18753 0.18753 1.00000
  P3 P 0.43823 0.43823 0.43823 1.00000
  P4 P 0.68667 0.68667 0.68667 1.00000
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