Navigation

HEAS Data Platform · Materials Science Database

KPr(H3Os)2

Alexandria ALEX

Alex-ID: agm007706971 · Space group: P-1 (#2)

Basic Information

Formula
KPr(H3Os)2
Alex-ID
agm007706971
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.76
ų
Cell a
4.4292
Å
Cell b
9.5173
Å
Cell c
6.5458
Å
α angle
70.69
°
β angle
89.77
°
γ angle
86.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr(H3Os)2
K
2.00 · 10.0%
Pr
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-98.8540
eV
Raw total energy
-98.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.8284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_824_spg15

Decomposition

K3H7Os Pr4H9 PrH5Os Os

Computed at

2024-03-15 22:31:02.079496

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: agm007706971).

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 agm007706971
data_agm007706971
_cell_length_a     4.42919
_cell_length_b     9.51729
_cell_length_c     6.54575
_cell_angle_alpha  70.68780
_cell_angle_beta   89.77186
_cell_angle_gamma  86.12958
_cell_volume       259.75965
_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 0.75942 0.44484 0.24760 1.00000
  K2 K 0.24058 0.55516 0.75240 1.00000
  Pr1 Pr 0.74467 0.89978 0.31864 1.00000
  Pr2 Pr 0.25533 0.10022 0.68136 1.00000
  H1 H 0.71831 0.25849 0.64582 1.00000
  H2 H 0.76112 0.99831 0.61273 1.00000
  H3 H 0.28169 0.74151 0.35418 1.00000
  H4 H 0.23888 0.00169 0.38727 1.00000
  H5 H 0.86938 0.17494 0.22231 1.00000
  H6 H 0.63827 0.72778 0.12010 1.00000
  H7 H 0.13062 0.82506 0.77769 1.00000
  H8 H 0.36173 0.27222 0.87990 1.00000
  H9 H 0.76829 0.39881 0.85355 1.00000
  H10 H 0.68247 0.73575 0.72262 1.00000
  H11 H 0.23171 0.60119 0.14645 1.00000
  H12 H 0.31753 0.26425 0.27738 1.00000
  Os1 Os 0.24179 0.14204 0.15343 1.00000
  Os2 Os 0.24621 0.78305 0.08540 1.00000
  Os3 Os 0.75821 0.85796 0.84657 1.00000
  Os4 Os 0.75379 0.21695 0.91460 1.00000
Get direct link