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Hf7Sc3Ni4

Alexandria ALEX

Alex-ID: agm010055230 · Space group: C2/m (#12)

Basic Information

Formula
Hf7Sc3Ni4
Alex-ID
agm010055230
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.37
ų
Cell a
8.5462
Å
Cell b
8.5462
Å
Cell c
11.0853
Å
α angle
62.38
°
β angle
62.38
°
γ angle
22.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Sc3Ni4
Hf
7.00 · 50.0%
Sc
3.00 · 21.4%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.1875
eV/atom
Corrected total energy
-114.4294
eV
Raw total energy
-114.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

HfScNi Hf11Sc HfNi

Computed at

2024-04-06 14:57:50

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: agm010055230).

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 agm010055230
data_agm010055230
_cell_length_a     8.54617
_cell_length_b     8.54617
_cell_length_c     11.08533
_cell_angle_alpha  62.37760
_cell_angle_beta   62.37760
_cell_angle_gamma  22.61797
_cell_volume       274.37063
_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 0.68249 0.68249 0.46077 1.00000
  Hf2 Hf 0.49053 0.49053 0.24597 1.00000
  Hf3 Hf 0.16468 0.16468 0.07721 1.00000
  Hf4 Hf 0.31751 0.31751 0.53923 1.00000
  Hf5 Hf 0.83532 0.83532 0.92279 1.00000
  Hf6 Hf 0.00000 0.00000 0.00000 1.00000
  Hf7 Hf 0.50947 0.50947 0.75403 1.00000
  Sc1 Sc 0.68648 0.68648 0.81716 1.00000
  Sc2 Sc 0.31352 0.31352 0.18284 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.34803 0.34803 0.74274 1.00000
  Ni2 Ni 0.65197 0.65197 0.25726 1.00000
  Ni3 Ni 0.13876 0.13876 0.66177 1.00000
  Ni4 Ni 0.86124 0.86124 0.33824 1.00000
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