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Er5HfIn6

Alexandria ALEX

Alex-ID: agm006115409 · Space group: Immm (#71)

Basic Information

Formula
Er5HfIn6
Alex-ID
agm006115409
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.20
ų
Cell a
5.3114
Å
Cell b
7.1887
Å
Cell c
9.0882
Å
α angle
113.30
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5HfIn6
Er
5.00 · 41.7%
Hf
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-53.3738
eV
Raw total energy
-53.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Er3In5 Hf3In ErIn

Computed at

2023-09-17 01:41:29.731703

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: agm006115409).

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 agm006115409
data_agm006115409
_cell_length_a     5.31141
_cell_length_b     7.18871
_cell_length_c     9.08816
_cell_angle_alpha  113.30285
_cell_angle_beta   106.95824
_cell_angle_gamma  90.00380
_cell_volume       302.19792
_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 0.66917 0.16904 0.33809 1.00000
  Er2 Er 0.33371 0.33385 0.66769 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66629 0.66615 0.33231 1.00000
  Er5 Er 0.33083 0.83096 0.66191 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83698 0.59306 0.67398 1.00000
  In2 In 0.83695 0.08096 0.67400 1.00000
  In3 In 0.50009 0.76209 0.99998 1.00000
  In4 In 0.49991 0.23791 0.00002 1.00000
  In5 In 0.16305 0.91904 0.32600 1.00000
  In6 In 0.16302 0.40694 0.32602 1.00000
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