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KPmCuH6

Alexandria ALEX

Alex-ID: agm006936717 · Space group: P3m1 (#156)

Basic Information

Formula
KPmCuH6
Alex-ID
agm006936717
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
95.62
ų
Cell a
5.1008
Å
Cell b
5.1008
Å
Cell c
4.2436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmCuH6
K
1.00 · 11.1%
Pm
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-31.3228
eV
Raw total energy
-31.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_88_spg174

Decomposition

KH7 PmH3 KCuH2 Cu

Computed at

2024-01-28 00:51:22.886387

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: agm006936717).

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 agm006936717
data_agm006936717
_cell_length_a     5.10081
_cell_length_b     5.10081
_cell_length_c     4.24358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       95.61815
_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 0.66667 0.33333 0.72712 1.00000
  Pm1 Pm 0.00000 0.00000 0.21767 1.00000
  Cu1 Cu 0.33333 0.66667 0.43483 1.00000
  H1 H 0.01538 0.50772 0.21639 1.00000
  H2 H 0.16134 0.32271 0.65741 1.00000
  H3 H 0.67729 0.83864 0.65741 1.00000
  H4 H 0.16136 0.83866 0.65741 1.00000
  H5 H 0.49234 0.98462 0.21639 1.00000
  H6 H 0.49228 0.50766 0.21639 1.00000
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