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KPm(H3Au)2

Alexandria ALEX

Alex-ID: agm007707002 · Space group: C2/c (#15)

Basic Information

Formula
KPm(H3Au)2
Alex-ID
agm007707002
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.92
ų
Cell a
6.8138
Å
Cell b
6.8138
Å
Cell c
5.8999
Å
α angle
97.52
°
β angle
97.52
°
γ angle
94.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm(H3Au)2
K
2.00 · 10.0%
Pm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.2744
eV/atom
Corrected total energy
-69.1807
eV
Raw total energy
-69.1807
eV

Electronic Structure

Indirect band gap
0.2280
eV
Direct band gap
0.2707
eV
DOS at Fermi level
0.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

PmH3 KH6Au PmAu3 KH2Au

Computed at

2024-02-08 02:48:13

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: agm007707002).

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 agm007707002
data_agm007707002
_cell_length_a     6.81385
_cell_length_b     6.81385
_cell_length_c     5.89994
_cell_angle_alpha  97.51636
_cell_angle_beta   97.51636
_cell_angle_gamma  94.58159
_cell_volume       267.92423
_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 0.43208 0.56792 0.25000 1.00000
  K2 K 0.56792 0.43208 0.75000 1.00000
  Pm1 Pm 0.86135 0.13865 0.25000 1.00000
  Pm2 Pm 0.13865 0.86135 0.75000 1.00000
  H1 H 0.37562 0.89340 0.07580 1.00000
  H2 H 0.10660 0.62438 0.42420 1.00000
  H3 H 0.62438 0.10660 0.92420 1.00000
  H4 H 0.89340 0.37562 0.57580 1.00000
  H5 H 0.16196 0.20307 0.02121 1.00000
  H6 H 0.79693 0.83804 0.47879 1.00000
  H7 H 0.83804 0.79693 0.97879 1.00000
  H8 H 0.20307 0.16196 0.52121 1.00000
  H9 H 0.56611 0.21616 0.35233 1.00000
  H10 H 0.78384 0.43389 0.14767 1.00000
  H11 H 0.43389 0.78384 0.64767 1.00000
  H12 H 0.21616 0.56611 0.85233 1.00000
  Au1 Au 0.05910 0.32435 0.80281 1.00000
  Au2 Au 0.67565 0.94090 0.69719 1.00000
  Au3 Au 0.94090 0.67565 0.19719 1.00000
  Au4 Au 0.32435 0.05910 0.30281 1.00000
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