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PrAg4H7

Alexandria ALEX

Alex-ID: agm007336121 · Space group: C2/m (#12)

Basic Information

Formula
PrAg4H7
Alex-ID
agm007336121
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.91
ų
Cell a
5.1160
Å
Cell b
5.1160
Å
Cell c
6.6658
Å
α angle
83.67
°
β angle
83.67
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAg4H7
Pr
1.00 · 8.3%
Ag
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-38.9103
eV
Raw total energy
-38.9103
eV

Electronic Structure

Indirect band gap
0.2362
eV
Direct band gap
0.3028
eV
DOS at Fermi level
0.9139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_147_spg2

Decomposition

PrH3 H2 Ag

Computed at

2024-02-08 10:28:55

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: agm007336121).

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 agm007336121
data_agm007336121
_cell_length_a     5.11601
_cell_length_b     5.11601
_cell_length_c     6.66581
_cell_angle_alpha  83.66908
_cell_angle_beta   83.66908
_cell_angle_gamma  119.66457
_cell_volume       147.90692
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.24408 0.57101 0.25395 1.00000
  Ag2 Ag 0.75592 0.42899 0.74605 1.00000
  Ag3 Ag 0.57101 0.24408 0.25395 1.00000
  Ag4 Ag 0.42899 0.75592 0.74605 1.00000
  H1 H 0.17257 0.17257 0.32903 1.00000
  H2 H 0.82743 0.82743 0.67097 1.00000
  H3 H 0.39475 0.09249 0.72045 1.00000
  H4 H 0.60525 0.90751 0.27955 1.00000
  H5 H 0.90751 0.60525 0.27955 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.09249 0.39475 0.72045 1.00000
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