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KMg(H4Au)2

Alexandria ALEX

Alex-ID: agm007206441 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KMg(H4Au)2
Alex-ID
agm007206441
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.91
ų
Cell a
4.8390
Å
Cell b
4.8453
Å
Cell c
7.4297
Å
α angle
103.92
°
β angle
101.14
°
γ angle
107.12
°

Composition

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

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-35.9744
eV
Raw total energy
-35.9744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

MgH6 Mg2Au3 KH6Au

Computed at

2024-01-28 15:26:15.918219

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: agm007206441).

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 agm007206441
data_agm007206441
_cell_length_a     4.83904
_cell_length_b     4.84530
_cell_length_c     7.42974
_cell_angle_alpha  103.92234
_cell_angle_beta   101.13772
_cell_angle_gamma  107.11634
_cell_volume       154.91407
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.02243 0.32887 0.33872 1.00000
  H2 H 0.91479 0.18127 0.69319 1.00000
  H3 H 0.97757 0.67113 0.66128 1.00000
  H4 H 0.50104 0.77734 0.70037 1.00000
  H5 H 0.49896 0.22266 0.29963 1.00000
  H6 H 0.43623 0.28050 0.72291 1.00000
  H7 H 0.56377 0.71950 0.27709 1.00000
  H8 H 0.08521 0.81873 0.30681 1.00000
  Au1 Au 0.79595 0.52723 0.31494 1.00000
  Au2 Au 0.20405 0.47277 0.68506 1.00000
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