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ScP3

Alexandria ALEX

Alex-ID: agm005490252 · Space group: Cmcm (#63)

Basic Information

Formula
ScP3
Alex-ID
agm005490252
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.29
ų
Cell a
5.2488
Å
Cell b
5.2488
Å
Cell c
5.0510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScP3
Sc
2.00 · 25.0%
P
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.5423
eV/atom
Corrected total energy
-49.4607
eV
Raw total energy
-49.4607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
2.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1224_spg63

Decomposition

ScP P

Computed at

2023-03-19 03:06:19.705425

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: agm005490252).

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 agm005490252
data_agm005490252
_cell_length_a     5.24880
_cell_length_b     5.24880
_cell_length_c     5.05100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.53882
_cell_volume       135.28751
_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 0.66902 0.66902 0.25000 1.00000
  Sc2 Sc 0.33098 0.33098 0.75000 1.00000
  P1 P 0.91479 0.91479 0.75000 1.00000
  P2 P 0.08521 0.08521 0.25000 1.00000
  P3 P 0.86952 0.49724 0.75000 1.00000
  P4 P 0.13048 0.50276 0.25000 1.00000
  P5 P 0.49724 0.86952 0.75000 1.00000
  P6 P 0.50276 0.13048 0.25000 1.00000
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