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KPm(H4Au)2

Alexandria ALEX

Alex-ID: agm007207191 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KPm(H4Au)2
Alex-ID
agm007207191
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.89
ų
Cell a
4.6901
Å
Cell b
4.6976
Å
Cell c
8.0180
Å
α angle
98.64
°
β angle
100.91
°
γ angle
114.98
°

Composition

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

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-40.9223
eV
Raw total energy
-40.9223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
1.1243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

PmH3 KH6Au PmAu3

Computed at

2024-01-28 13:45:59.218839

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: agm007207191).

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 agm007207191
data_agm007207191
_cell_length_a     4.69010
_cell_length_b     4.69755
_cell_length_c     8.01802
_cell_angle_alpha  98.63602
_cell_angle_beta   100.90568
_cell_angle_gamma  114.97956
_cell_volume       151.89395
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  H1 H 0.89301 0.38045 0.78433 1.00000
  H2 H 0.92975 0.92547 0.35714 1.00000
  H3 H 0.10699 0.61955 0.21567 1.00000
  H4 H 0.40547 0.89203 0.78363 1.00000
  H5 H 0.59453 0.10797 0.21637 1.00000
  H6 H 0.43247 0.42820 0.35709 1.00000
  H7 H 0.56753 0.57180 0.64291 1.00000
  H8 H 0.07025 0.07453 0.64286 1.00000
  Au1 Au 0.48185 0.22475 0.70639 1.00000
  Au2 Au 0.51815 0.77525 0.29361 1.00000
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