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Sc2P

Alexandria ALEX

Alex-ID: agm005509833 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sc2P
Alex-ID
agm005509833
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
227.27
ų
Cell a
15.3415
Å
Cell b
15.3415
Å
Cell c
15.3415
Å
α angle
165.47
°
β angle
165.47
°
γ angle
20.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2P
Sc
8.00 · 66.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-81.7638
eV
Raw total energy
-81.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
13.5166
Total magnetisation
-0.0139
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Sc5P3 Sc3P

Computed at

2023-04-25 20:39:20

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: agm005509833).

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 agm005509833
data_agm005509833
_cell_length_a     15.34150
_cell_length_b     15.34150
_cell_length_c     15.34150
_cell_angle_alpha  165.46917
_cell_angle_beta   165.46917
_cell_angle_gamma  20.60560
_cell_volume       227.27441
_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 0.75376 0.75376 0.00000 1.00000
  Sc2 Sc 0.24624 0.24624 1.00000 1.00000
  Sc3 Sc 0.00376 0.50376 0.50000 1.00000
  Sc4 Sc 0.49624 0.99624 0.50000 1.00000
  Sc5 Sc 0.58493 0.58493 1.00000 1.00000
  Sc6 Sc 0.41507 0.41507 0.00000 1.00000
  Sc7 Sc 0.83493 0.33493 0.50000 1.00000
  Sc8 Sc 0.66507 0.16507 0.50000 1.00000
  P1 P 0.93265 0.93265 1.00000 1.00000
  P2 P 0.06735 0.06735 0.00000 1.00000
  P3 P 0.18265 0.68265 0.50000 1.00000
  P4 P 0.31735 0.81735 0.50000 1.00000
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