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Li2AcMoH8

Alexandria ALEX

Alex-ID: agm004912970 · Space group: C2/m (#12)

Basic Information

Formula
Li2AcMoH8
Alex-ID
agm004912970
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.48
ų
Cell a
3.3868
Å
Cell b
5.3859
Å
Cell c
7.6719
Å
α angle
71.34
°
β angle
63.80
°
γ angle
71.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcMoH8
Li
2.00 · 16.7%
Ac
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.2880
eV/atom
Corrected total energy
-48.1408
eV
Raw total energy
-48.1408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.7703
Total magnetisation
0.9543
μB

Additional Information

Prototype ID

ABC2D8_753_spg12

Decomposition

AcH7 Mo2H3 Li4MoH8 AcH3

Computed at

2023-01-01 22:27:19.651000

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: agm004912970).

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 agm004912970
data_agm004912970
_cell_length_a     3.38678
_cell_length_b     5.38595
_cell_length_c     7.67189
_cell_angle_alpha  71.33955
_cell_angle_beta   63.80336
_cell_angle_gamma  71.68634
_cell_volume       116.47894
_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 0.41691 0.46646 0.85019 1.00000
  Li2 Li 0.58309 0.53354 0.14981 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11932 0.63645 0.06220 1.00000
  H2 H 0.65376 0.88740 0.90254 1.00000
  H3 H 0.78304 0.89325 0.27049 1.00000
  H4 H 0.88068 0.36355 0.93780 1.00000
  H5 H 0.34624 0.11260 0.09746 1.00000
  H6 H 0.21696 0.10675 0.72951 1.00000
  H7 H 0.57422 0.65062 0.60049 1.00000
  H8 H 0.42578 0.34938 0.39951 1.00000
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