Navigation

HEAS Data Platform · Materials Science Database

YScP

Alexandria ALEX

Alex-ID: agm004317536 · Space group: Fmm2 (#42)

Basic Information

Formula
YScP
Alex-ID
agm004317536
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
69.20
ų
Cell a
6.5488
Å
Cell b
6.3181
Å
Cell c
3.4646
Å
α angle
78.09
°
β angle
70.73
°
γ angle
31.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScP
Y
1.00 · 33.3%
Sc
1.00 · 33.3%
P
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3321
eV/atom
Formation energy
-0.7611
eV/atom
Corrected total energy
-20.4877
eV
Raw total energy
-20.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_172_spg42

Decomposition

Sc3P Y6P5 Sc

Computed at

2023-03-17 01:36:00.154897

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: agm004317536).

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 agm004317536
data_agm004317536
_cell_length_a     6.54880
_cell_length_b     6.31809
_cell_length_c     3.46457
_cell_angle_alpha  78.09025
_cell_angle_beta   70.73496
_cell_angle_gamma  31.17479
_cell_volume       69.19915
_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
  Y1 Y 0.64320 0.64320 0.35680 1.00000
  Sc1 Sc 0.36531 0.36531 0.63469 1.00000
  P1 P 0.99148 0.99148 0.00852 1.00000
Get direct link