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Li2PaCoH8

Alexandria ALEX

Alex-ID: agm004912974 · Space group: P2/m (#10)

Basic Information

Formula
Li2PaCoH8
Alex-ID
agm004912974
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
92.53
ų
Cell a
4.2466
Å
Cell b
4.3279
Å
Cell c
5.8787
Å
α angle
58.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaCoH8
Li
2.00 · 16.7%
Pa
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-50.5645
eV
Raw total energy
-50.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.0969
Total magnetisation
1.4137
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

PaCoH6 Li3CoH6 PaH3

Computed at

2023-01-01 22:27:21.975008

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: agm004912974).

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 agm004912974
data_agm004912974
_cell_length_a     4.24658
_cell_length_b     4.32794
_cell_length_c     5.87866
_cell_angle_alpha  58.91611
_cell_angle_beta   90.00121
_cell_angle_gamma  90.00254
_cell_volume       92.52971
_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
  Li1 Li 0.50002 0.29387 0.78036 1.00000
  Li2 Li 0.49998 0.70613 0.21964 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00013 0.64337 0.29783 1.00000
  H2 H 0.74923 0.83812 0.89475 1.00000
  H3 H 0.74912 0.16163 0.10536 1.00000
  H4 H 0.99987 0.35663 0.70217 1.00000
  H5 H 0.25077 0.16188 0.10525 1.00000
  H6 H 0.25088 0.83837 0.89464 1.00000
  H7 H 0.49999 0.76322 0.53287 1.00000
  H8 H 0.50001 0.23678 0.46713 1.00000
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