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Sc3P

Alexandria ALEX

Alex-ID: agm005496271 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3P
Alex-ID
agm005496271
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.39
ų
Cell a
5.7071
Å
Cell b
5.7071
Å
Cell c
5.2866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3P
Sc
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4249
eV/atom
Formation energy
-0.3839
eV/atom
Corrected total energy
-51.8803
eV
Raw total energy
-51.8803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.2997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_494_spg11

Decomposition

Sc3P

Computed at

2023-03-19 03:16:51.521721

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: agm005496271).

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 agm005496271
data_agm005496271
_cell_length_a     5.70710
_cell_length_b     5.70710
_cell_length_c     5.28664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.05749
_cell_volume       168.39231
_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 0.24325 0.24325 0.75000 1.00000
  Sc2 Sc 0.75675 0.75675 0.25000 1.00000
  Sc3 Sc 0.08243 0.69254 0.75000 1.00000
  Sc4 Sc 0.91757 0.30746 0.25000 1.00000
  Sc5 Sc 0.69254 0.08243 0.75000 1.00000
  Sc6 Sc 0.30746 0.91757 0.25000 1.00000
  P1 P 0.38970 0.38970 0.25000 1.00000
  P2 P 0.61030 0.61030 0.75000 1.00000
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