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Li2PmMoH8

Alexandria ALEX

Alex-ID: agm004912971 · Space group: Pmmm (#47)

Basic Information

Formula
Li2PmMoH8
Alex-ID
agm004912971
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
108.21
ų
Cell a
3.2836
Å
Cell b
5.0963
Å
Cell c
6.4667
Å
α angle
89.96
°
β angle
90.00
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmMoH8
Li
2.00 · 16.7%
Pm
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.2786
eV/atom
Corrected total energy
-48.6705
eV
Raw total energy
-48.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1332
eV
DOS at Fermi level
2.4928
Total magnetisation
0.5819
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

LiH9 Mo2H3 Li4MoH8 PmH3

Computed at

2023-01-01 22:27:22.811010

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: agm004912971).

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 agm004912971
data_agm004912971
_cell_length_a     3.28360
_cell_length_b     5.09633
_cell_length_c     6.46668
_cell_angle_alpha  89.95850
_cell_angle_beta   89.99583
_cell_angle_gamma  89.55017
_cell_volume       108.21186
_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 0.49998 0.49986 0.76725 1.00000
  Li2 Li 0.50002 0.50014 0.23275 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00196 0.74499 0.20232 1.00000
  H2 H 0.50227 0.80354 0.99994 1.00000
  H3 H 0.99801 0.25500 0.20203 1.00000
  H4 H 0.99804 0.25501 0.79768 1.00000
  H5 H 0.49773 0.19646 0.00006 1.00000
  H6 H 0.00199 0.74500 0.79797 1.00000
  H7 H 0.50402 0.70764 0.50018 1.00000
  H8 H 0.49598 0.29236 0.49982 1.00000
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