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ZrSc4P5

Alexandria ALEX

Alex-ID: agm059297776 · Space group: I4/m (#87)

Basic Information

Formula
ZrSc4P5
Alex-ID
agm059297776
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
186.32
ų
Cell a
6.4936
Å
Cell b
6.4936
Å
Cell c
6.4936
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc4P5
Zr
1.00 · 10.0%
Sc
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.4827
eV/atom
Corrected total energy
-75.7511
eV
Raw total energy
-75.7511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_74_spg2

Decomposition

ZrSc5P6 ZrSc3P4

Computed at

2025-03-07 06:04:21

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: agm059297776).

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 agm059297776
data_agm059297776
_cell_length_a     6.49355
_cell_length_b     6.49355
_cell_length_c     6.49355
_cell_angle_alpha  99.59701
_cell_angle_beta   99.59701
_cell_angle_gamma  131.80253
_cell_volume       186.32025
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19982 0.40001 0.59982 1.00000
  Sc2 Sc 0.40001 0.80018 0.20019 1.00000
  Sc3 Sc 0.59999 0.19982 0.79981 1.00000
  Sc4 Sc 0.80018 0.59999 0.40018 1.00000
  P1 P 0.69963 0.89988 0.59951 1.00000
  P2 P 0.89988 0.30037 0.20025 1.00000
  P3 P 0.10012 0.69963 0.79975 1.00000
  P4 P 0.30037 0.10012 0.40049 1.00000
  P5 P 0.50000 0.50000 0.00000 1.00000
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