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PaCo(H4Os)2

Alexandria ALEX

Alex-ID: agm007182903 · Space group: P1 (#1)

Basic Information

Formula
PaCo(H4Os)2
Alex-ID
agm007182903
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.18
ų
Cell a
4.6862
Å
Cell b
4.8547
Å
Cell c
5.1575
Å
α angle
76.48
°
β angle
91.50
°
γ angle
64.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCo(H4Os)2
Pa
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-66.0336
eV
Raw total energy
-66.0336
eV

Electronic Structure

Indirect band gap
0.2179
eV
Direct band gap
0.3463
eV
DOS at Fermi level
0.9783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2113_spg1

Decomposition

PaH6Os Pa(CoH3)2 Os H2

Computed at

2024-03-16 03:09:01.172117

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: agm007182903).

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 agm007182903
data_agm007182903
_cell_length_a     4.68617
_cell_length_b     4.85471
_cell_length_c     5.15753
_cell_angle_alpha  76.47931
_cell_angle_beta   91.50022
_cell_angle_gamma  64.81370
_cell_volume       102.17749
_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
  Pa1 Pa 0.98752 0.98768 0.41823 1.00000
  Co1 Co 0.97295 0.05603 0.83070 1.00000
  H1 H 0.44985 0.12597 0.33771 1.00000
  H2 H 0.06961 0.45941 0.44258 1.00000
  H3 H 0.69504 0.70515 0.58961 1.00000
  H4 H 0.31579 0.05894 0.76532 1.00000
  H5 H 0.67238 0.01220 0.95877 1.00000
  H6 H 0.44203 0.47585 0.82456 1.00000
  H7 H 0.52102 0.59707 0.27898 1.00000
  H8 H 0.01344 0.34205 0.98375 1.00000
  Os1 Os 0.22919 0.50325 0.16020 1.00000
  Os2 Os 0.63065 0.68204 0.90431 1.00000
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