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KEr(H4Au)2

Alexandria ALEX

Alex-ID: agm007207485 · Space group: C2/m (#12)

Basic Information

Formula
KEr(H4Au)2
Alex-ID
agm007207485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.09
ų
Cell a
4.6375
Å
Cell b
4.6444
Å
Cell c
7.9252
Å
α angle
97.34
°
β angle
101.23
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr(H4Au)2
K
1.00 · 8.3%
Er
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.1820
eV/atom
Corrected total energy
-40.3212
eV
Raw total energy
-40.3212
eV

Electronic Structure

Indirect band gap
0.0791
eV
Direct band gap
0.2005
eV
DOS at Fermi level
0.9330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1151_spg2

Decomposition

ErAu4 ErH3 KH6Au KH2Au

Computed at

2024-01-28 13:57:09.188894

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: agm007207485).

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 agm007207485
data_agm007207485
_cell_length_a     4.63747
_cell_length_b     4.64444
_cell_length_c     7.92524
_cell_angle_alpha  97.34338
_cell_angle_beta   101.23280
_cell_angle_gamma  116.62899
_cell_volume       145.09330
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  H1 H 0.89924 0.38423 0.77400 1.00000
  H2 H 0.94296 0.92853 0.35914 1.00000
  H3 H 0.10076 0.61577 0.22600 1.00000
  H4 H 0.39173 0.87370 0.77293 1.00000
  H5 H 0.60827 0.12630 0.22707 1.00000
  H6 H 0.43498 0.41876 0.35926 1.00000
  H7 H 0.56502 0.58124 0.64074 1.00000
  H8 H 0.05704 0.07147 0.64086 1.00000
  Au1 Au 0.47560 0.21997 0.69679 1.00000
  Au2 Au 0.52440 0.78003 0.30321 1.00000
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