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ErHfMg

Alexandria ALEX

Alex-ID: agm005654634 · Space group: R-3m (#166)

Basic Information

Formula
ErHfMg
Alex-ID
agm005654634
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.51
ų
Cell a
3.2916
Å
Cell b
3.2941
Å
Cell c
16.9197
Å
α angle
73.05
°
β angle
101.26
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHfMg
Er
2.00 · 33.3%
Hf
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-31.8073
eV
Raw total energy
-31.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
6.6146
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_2426_spg160

Decomposition

Hf ErMg

Computed at

2023-06-19 10:35:48.668763

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: agm005654634).

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 agm005654634
data_agm005654634
_cell_length_a     3.29157
_cell_length_b     3.29406
_cell_length_c     16.91968
_cell_angle_alpha  73.05060
_cell_angle_beta   101.26407
_cell_angle_gamma  120.12719
_cell_volume       151.51277
_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 0.91844 0.81896 0.75887 1.00000
  Er2 Er 0.08156 0.18104 0.24113 1.00000
  Hf1 Hf 0.69313 0.73068 0.07774 1.00000
  Hf2 Hf 0.30687 0.26932 0.92226 1.00000
  Mg1 Mg 0.81144 0.27807 0.41924 1.00000
  Mg2 Mg 0.18856 0.72193 0.58076 1.00000
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