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Li3Pm2H3

Alexandria ALEX

Alex-ID: agm006423830 · Space group: Pmmn (#59)

Basic Information

Formula
Li3Pm2H3
Alex-ID
agm006423830
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
262.24
ų
Cell a
13.8838
Å
Cell b
3.6329
Å
Cell c
6.3392
Å
α angle
55.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm2H3
Li
6.00 · 37.5%
Pm
4.00 · 25.0%
H
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-54.2581
eV
Raw total energy
-54.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.9237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_214_spg63

Decomposition

PmH2 Li Pm

Computed at

2024-02-27 11:47:17.537178

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: agm006423830).

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 agm006423830
data_agm006423830
_cell_length_a     13.88375
_cell_length_b     3.63287
_cell_length_c     6.33917
_cell_angle_alpha  55.10177
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.23633
_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 0.56187 0.80645 0.94373 1.00000
  Li2 Li 0.06187 0.19355 0.05627 1.00000
  Li3 Li 0.93813 0.80645 0.94373 1.00000
  Li4 Li 0.43813 0.19355 0.05627 1.00000
  Li5 Li 0.75000 0.74476 0.00283 1.00000
  Li6 Li 0.25000 0.25524 0.99717 1.00000
  Pm1 Pm 0.12020 0.21861 0.53185 1.00000
  Pm2 Pm 0.62020 0.78139 0.46815 1.00000
  Pm3 Pm 0.37980 0.21861 0.53185 1.00000
  Pm4 Pm 0.87980 0.78139 0.46815 1.00000
  H1 H 0.53944 0.14952 0.60036 1.00000
  H2 H 0.03944 0.85048 0.39964 1.00000
  H3 H 0.96056 0.14952 0.60036 1.00000
  H4 H 0.46056 0.85048 0.39964 1.00000
  H5 H 0.75000 0.36718 0.38198 1.00000
  H6 H 0.25000 0.63282 0.61802 1.00000
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