Navigation

HEAS Data Platform · Materials Science Database

KMg(CuH3)2

Alexandria ALEX

Alex-ID: agm007706799 · Space group: P-1 (#2)

Basic Information

Formula
KMg(CuH3)2
Alex-ID
agm007706799
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.05
ų
Cell a
4.7357
Å
Cell b
5.6685
Å
Cell c
10.0116
Å
α angle
111.42
°
β angle
104.09
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg(CuH3)2
K
2.00 · 10.0%
Mg
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-64.1941
eV
Raw total energy
-64.1941
eV

Electronic Structure

Indirect band gap
1.8476
eV
Direct band gap
1.9233
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2147_spg15

Decomposition

K4Mg3H10 MgH6 KH7 Cu

Computed at

2025-05-28 03:31:13

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: agm007706799).

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 agm007706799
data_agm007706799
_cell_length_a     4.73566
_cell_length_b     5.66849
_cell_length_c     10.01163
_cell_angle_alpha  111.42469
_cell_angle_beta   104.09088
_cell_angle_gamma  88.55924
_cell_volume       242.04723
_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 0.52474 0.33206 0.63760 1.00000
  K2 K 0.37586 0.66795 0.36245 1.00000
  Mg1 Mg 0.73002 0.80134 0.08289 1.00000
  Mg2 Mg 0.17087 0.19769 0.91691 1.00000
  Cu1 Cu 0.25375 0.07609 0.17586 1.00000
  Cu2 Cu 0.16579 0.70040 0.89662 1.00000
  Cu3 Cu 0.64546 0.92358 0.82400 1.00000
  Cu4 Cu 0.73318 0.29914 0.10344 1.00000
  H1 H 0.67446 0.23902 0.92236 1.00000
  H2 H 0.45319 0.88507 0.65961 1.00000
  H3 H 0.22554 0.76064 0.07778 1.00000
  H4 H 0.91349 0.01475 0.46552 1.00000
  H5 H 0.92848 0.15706 0.21127 1.00000
  H6 H 0.51409 0.70850 0.87526 1.00000
  H7 H 0.97093 0.84256 0.78866 1.00000
  H8 H 0.38537 0.29144 0.12486 1.00000
  H9 H 0.81159 0.60205 0.20200 1.00000
  H10 H 0.98785 0.98820 0.53456 1.00000
  H11 H 0.08870 0.39745 0.79811 1.00000
  H12 H 0.44665 0.11502 0.34024 1.00000
Get direct link