Navigation

HEAS Data Platform · Materials Science Database

PrCu2AgH6

Alexandria ALEX

Alex-ID: agm007693832 · Space group: C2/m (#12)

Basic Information

Formula
PrCu2AgH6
Alex-ID
agm007693832
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.81
ų
Cell a
3.9180
Å
Cell b
4.8197
Å
Cell c
6.3826
Å
α angle
109.15
°
β angle
89.99
°
γ angle
113.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu2AgH6
Pr
1.00 · 10.0%
Cu
2.00 · 20.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.1239
eV/atom
Corrected total energy
-36.6327
eV
Raw total energy
-36.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
0.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_617_spg1

Decomposition

CuH4 PrH3 Ag Cu

Computed at

2024-02-10 16:23:01

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: agm007693832).

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 agm007693832
data_agm007693832
_cell_length_a     3.91804
_cell_length_b     4.81969
_cell_length_c     6.38258
_cell_angle_alpha  109.15450
_cell_angle_beta   89.98990
_cell_angle_gamma  113.95362
_cell_volume       102.80544
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.24338 0.48495 0.85608 1.00000
  Cu2 Cu 0.75662 0.51505 0.14392 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29029 0.57894 0.13545 1.00000
  H2 H 0.02064 0.04120 0.72233 1.00000
  H3 H 0.75733 0.51151 0.39151 1.00000
  H4 H 0.70971 0.42106 0.86455 1.00000
  H5 H 0.97936 0.95880 0.27767 1.00000
  H6 H 0.24267 0.48849 0.60849 1.00000
Get direct link