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Sc2P3

Alexandria ALEX

Alex-ID: agm005506687 · Space group: Fdd2 (#43)

Basic Information

Formula
Sc2P3
Alex-ID
agm005506687
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
169.13
ų
Cell a
7.7753
Å
Cell b
7.3129
Å
Cell c
5.1495
Å
α angle
74.96
°
β angle
65.28
°
γ angle
39.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2P3
Sc
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2801
eV/atom
Formation energy
-0.9129
eV/atom
Corrected total energy
-66.9146
eV
Raw total energy
-66.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
4.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

ScP P

Computed at

2023-03-20 12:26:08.159209

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: agm005506687).

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 agm005506687
data_agm005506687
_cell_length_a     7.77530
_cell_length_b     7.31293
_cell_length_c     5.14945
_cell_angle_alpha  74.96257
_cell_angle_beta   65.27507
_cell_angle_gamma  39.76236
_cell_volume       169.13359
_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 0.55598 0.34725 0.84473 1.00000
  Sc2 Sc 0.25205 0.84473 0.34725 1.00000
  Sc3 Sc 0.90275 0.69402 0.99795 1.00000
  Sc4 Sc 0.40527 0.99795 0.69402 1.00000
  P1 P 0.34821 0.41033 0.46711 1.00000
  P2 P 0.77435 0.46711 0.41033 1.00000
  P3 P 0.83967 0.90179 0.47565 1.00000
  P4 P 0.78289 0.47565 0.90179 1.00000
  P5 P 0.06941 0.93059 0.93059 1.00000
  P6 P 0.31941 0.18059 0.18059 1.00000
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