Navigation

HEAS Data Platform · Materials Science Database

ZrSc2P

Alexandria ALEX

Alex-ID: agm004316632 · Space group: Imm2 (#44)

Basic Information

Formula
ZrSc2P
Alex-ID
agm004316632
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
83.75
ų
Cell a
5.8673
Å
Cell b
5.8673
Å
Cell c
5.8673
Å
α angle
146.00
°
β angle
131.53
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc2P
Zr
1.00 · 25.0%
Sc
2.00 · 50.0%
P
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
-0.5319
eV/atom
Corrected total energy
-28.7489
eV
Raw total energy
-28.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2492
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

Sc3P Zr3P

Computed at

2023-03-17 01:27:59.145608

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: agm004316632).

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 agm004316632
data_agm004316632
_cell_length_a     5.86734
_cell_length_b     5.86734
_cell_length_c     5.86734
_cell_angle_alpha  145.99857
_cell_angle_beta   131.53121
_cell_angle_gamma  60.52449
_cell_volume       83.75209
_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 0.94311 0.44311 0.50000 1.00000
  Sc1 Sc 0.55675 0.05675 0.50000 1.00000
  Sc2 Sc 0.25022 0.25022 0.00000 1.00000
  P1 P 0.74992 0.74992 0.00000 1.00000
Get direct link