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Sc3(CuP)4

Alexandria ALEX

Alex-ID: agm009768552 · Space group: Immm (#71)

Basic Information

Formula
Sc3(CuP)4
Alex-ID
agm009768552
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.48
ų
Cell a
11.9925
Å
Cell b
11.9925
Å
Cell c
11.9925
Å
α angle
162.30
°
β angle
161.72
°
γ angle
25.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(CuP)4
Sc
3.00 · 27.3%
Cu
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.7127
eV/atom
Corrected total energy
-65.1136
eV
Raw total energy
-65.1136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Sc(CuP)2 Cu ScP

Computed at

2024-04-19 14:27:17.788175

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: agm009768552).

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 agm009768552
data_agm009768552
_cell_length_a     11.99250
_cell_length_b     11.99250
_cell_length_c     11.99250
_cell_angle_alpha  162.29696
_cell_angle_beta   161.71673
_cell_angle_gamma  25.55621
_cell_volume       164.48328
_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 0.14348 0.64348 0.50000 1.00000
  Sc2 Sc 0.85652 0.35652 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.59328 0.09328 0.50000 1.00000
  Cu2 Cu 0.75044 0.75044 0.00000 1.00000
  Cu3 Cu 0.24956 0.24956 0.00000 1.00000
  Cu4 Cu 0.40672 0.90672 0.50000 1.00000
  P1 P 0.04753 0.04753 0.00000 1.00000
  P2 P 0.95247 0.95247 0.00000 1.00000
  P3 P 0.31243 0.81243 0.50000 1.00000
  P4 P 0.68757 0.18757 0.50000 1.00000
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