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ErHf2Sc9

Alexandria ALEX

Alex-ID: agm003536655 · Space group: P6/mmm (#191)

Basic Information

Formula
ErHf2Sc9
Alex-ID
agm003536655
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
295.67
ų
Cell a
3.2252
Å
Cell b
10.2888
Å
Cell c
10.2888
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHf2Sc9
Er
1.00 · 8.3%
Hf
2.00 · 16.7%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-81.0890
eV
Raw total energy
-81.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.9764
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Hf2Sc Er Sc

Computed at

2022-03-19 03:49:11.756567

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: agm003536655).

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 agm003536655
data_agm003536655
_cell_length_a     3.22519
_cell_length_b     10.28878
_cell_length_c     10.28878
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.67422
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.33333 0.66667 1.00000
  Hf2 Hf 0.00000 0.66667 0.33333 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.36253 0.18126 1.00000
  Sc5 Sc 0.50000 0.18126 0.81874 1.00000
  Sc6 Sc 0.50000 0.18126 0.36253 1.00000
  Sc7 Sc 0.50000 0.81874 0.63747 1.00000
  Sc8 Sc 0.50000 0.81874 0.18126 1.00000
  Sc9 Sc 0.50000 0.63747 0.81874 1.00000
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