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Er2InHAu2

Alexandria ALEX

Alex-ID: agm073033769 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2InHAu2
Alex-ID
agm073033769
Elements
4
Sites
12
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
235.56
ų
Cell a
7.6310
Å
Cell b
7.6310
Å
Cell c
4.0452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2InHAu2
Er
4.00 · 33.3%
In
2.00 · 16.7%
H
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.6225
eV/atom
Corrected total energy
-50.8494
eV
Raw total energy
-50.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_979_spg127

Decomposition

ErHAu ErInAu

Computed at

2024-10-29 01:13:32

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: agm073033769).

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 agm073033769
data_agm073033769
_cell_length_a     7.63099
_cell_length_b     7.63099
_cell_length_c     4.04516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.55737
_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 0.33242 0.16758 0.50000 1.00000
  Er2 Er 0.66758 0.83242 0.50000 1.00000
  Er3 Er 0.16758 0.66758 0.50000 1.00000
  Er4 Er 0.83242 0.33242 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.63252 0.13252 0.00000 1.00000
  Au2 Au 0.36748 0.86748 0.00000 1.00000
  Au3 Au 0.13252 0.36748 0.00000 1.00000
  Au4 Au 0.86748 0.63252 0.00000 1.00000
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