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Hf3Zr(ScP2)4

Alexandria ALEX

Alex-ID: agm050802437 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf3Zr(ScP2)4
Alex-ID
agm050802437
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
293.57
ų
Cell a
7.4773
Å
Cell b
7.4773
Å
Cell c
7.4773
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr(ScP2)4
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
Sc
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4127
eV/atom
Corrected total energy
-129.6173
eV
Raw total energy
-129.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HfSc3P4 HfP ZrP

Computed at

2025-02-25 23:20:12

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: agm050802437).

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 agm050802437
data_agm050802437
_cell_length_a     7.47731
_cell_length_b     7.47731
_cell_length_c     7.47731
_cell_angle_alpha  59.69616
_cell_angle_beta   59.69616
_cell_angle_gamma  59.69616
_cell_volume       293.57141
_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
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  P1 P 0.74766 0.25098 0.25098 1.00000
  P2 P 0.25098 0.74766 0.25098 1.00000
  P3 P 0.25067 0.25067 0.25067 1.00000
  P4 P 0.25098 0.25098 0.74766 1.00000
  P5 P 0.74902 0.74902 0.25234 1.00000
  P6 P 0.74933 0.74933 0.74933 1.00000
  P7 P 0.74902 0.25234 0.74902 1.00000
  P8 P 0.25234 0.74902 0.74902 1.00000
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