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Li3Pr(AgH3)2

Alexandria ALEX

Alex-ID: agm093789987 · Space group: R3 (#146)

Basic Information

Formula
Li3Pr(AgH3)2
Alex-ID
agm093789987
Elements
4
Sites
12
Space group
R3 (#146)
Crystal system
trigonal
Volume
157.39
ų
Cell a
7.4236
Å
Cell b
7.4236
Å
Cell c
7.4236
Å
α angle
40.76
°
β angle
40.76
°
γ angle
40.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pr(AgH3)2
Li
3.00 · 25.0%
Pr
1.00 · 8.3%
Ag
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-38.2293
eV
Raw total energy
-38.2293
eV

Electronic Structure

Indirect band gap
0.5003
eV
Direct band gap
0.5627
eV
DOS at Fermi level
-0.0866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_583_spg2

Decomposition

PrH3 Ag LiH

Computed at

2025-06-11 20:07:16

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: agm093789987).

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 agm093789987
data_agm093789987
_cell_length_a     7.42362
_cell_length_b     7.42362
_cell_length_c     7.42362
_cell_angle_alpha  40.76314
_cell_angle_beta   40.76314
_cell_angle_gamma  40.76314
_cell_volume       157.38539
_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 0.16523 0.16523 0.16523 1.00000
  Li2 Li 0.84979 0.84979 0.84979 1.00000
  Li3 Li 0.42559 0.42559 0.42559 1.00000
  Pr1 Pr 0.00118 0.00118 0.00118 1.00000
  Ag1 Ag 0.28760 0.28760 0.28760 1.00000
  Ag2 Ag 0.72616 0.72616 0.72616 1.00000
  H1 H 0.59350 0.11413 0.01443 1.00000
  H2 H 0.41136 0.82829 0.06195 1.00000
  H3 H 0.11413 0.01443 0.59350 1.00000
  H4 H 0.82829 0.06195 0.41136 1.00000
  H5 H 0.01443 0.59350 0.11413 1.00000
  H6 H 0.06195 0.41136 0.82829 1.00000
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