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Er2HfTh12

Alexandria ALEX

Alex-ID: agm012015540 · Space group: C2/m (#12)

Basic Information

Formula
Er2HfTh12
Alex-ID
agm012015540
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.30
ų
Cell a
23.1851
Å
Cell b
23.1851
Å
Cell c
3.5058
Å
α angle
91.99
°
β angle
91.99
°
γ angle
14.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HfTh12
Er
2.00 · 13.3%
Hf
1.00 · 6.7%
Th
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-106.3890
eV
Raw total energy
-106.3890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
24.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_198_spg65

Decomposition

Th Hf Er2Th

Computed at

2024-06-24 11:58:04.329445

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: agm012015540).

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 agm012015540
data_agm012015540
_cell_length_a     23.18505
_cell_length_b     23.18505
_cell_length_c     3.50577
_cell_angle_alpha  91.99230
_cell_angle_beta   91.99230
_cell_angle_gamma  14.55469
_cell_volume       473.29519
_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 0.36267 0.36267 0.54304 1.00000
  Er2 Er 0.63733 0.63733 0.45696 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.09593 0.09593 0.41189 1.00000
  Th2 Th 0.03068 0.03068 0.76134 1.00000
  Th3 Th 0.56430 0.56430 0.00454 1.00000
  Th4 Th 0.83880 0.83880 0.05782 1.00000
  Th5 Th 0.43570 0.43570 0.99546 1.00000
  Th6 Th 0.70615 0.70615 0.98776 1.00000
  Th7 Th 0.96932 0.96932 0.23866 1.00000
  Th8 Th 0.22700 0.22700 0.48281 1.00000
  Th9 Th 0.29385 0.29385 0.01224 1.00000
  Th10 Th 0.16120 0.16120 0.94218 1.00000
  Th11 Th 0.77300 0.77300 0.51719 1.00000
  Th12 Th 0.90407 0.90407 0.58811 1.00000
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