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Y4ScP5

Alexandria ALEX

Alex-ID: agm006088694 · Space group: I4/m (#87)

Basic Information

Formula
Y4ScP5
Alex-ID
agm006088694
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
220.82
ų
Cell a
5.6208
Å
Cell b
6.8691
Å
Cell c
6.8691
Å
α angle
80.36
°
β angle
65.85
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ScP5
Y
4.00 · 40.0%
Sc
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.5821
eV/atom
Corrected total energy
-75.0539
eV
Raw total energy
-75.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2109
eV
DOS at Fermi level
0.6668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

ScP YP

Computed at

2023-10-17 20:53:33

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: agm006088694).

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 agm006088694
data_agm006088694
_cell_length_a     5.62084
_cell_length_b     6.86914
_cell_length_c     6.86914
_cell_angle_alpha  80.36372
_cell_angle_beta   65.84937
_cell_angle_gamma  65.84936
_cell_volume       220.82349
_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 0.40304 0.39757 0.79834 1.00000
  Y2 Y 0.80061 0.79834 0.60243 1.00000
  Y3 Y 0.20138 0.20166 0.39757 1.00000
  Y4 Y 0.59895 0.60243 0.20166 1.00000
  Sc1 Sc 0.00123 0.00000 0.00000 1.00000
  P1 P 0.90361 0.38962 0.80515 1.00000
  P2 P 0.29324 0.80515 0.61038 1.00000
  P3 P 0.70876 0.19485 0.38962 1.00000
  P4 P 0.09839 0.61038 0.19485 1.00000
  P5 P 0.50109 1.00000 1.00000 1.00000
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