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Pr(CuH4)3

Alexandria ALEX

Alex-ID: agm007306374 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Pr(CuH4)3
Alex-ID
agm007306374
Elements
3
Sites
32
Space group
Cm (#8)
Crystal system
monoclinic
Volume
293.22
ų
Cell a
8.0485
Å
Cell b
8.0485
Å
Cell c
5.7507
Å
α angle
74.57
°
β angle
74.57
°
γ angle
55.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(CuH4)3
Pr
2.00 · 6.3%
Cu
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-115.0158
eV
Raw total energy
-115.0158
eV

Electronic Structure

Indirect band gap
1.1724
eV
Direct band gap
1.5524
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_364_spg8

Decomposition

CuH4 PrH3 Cu

Computed at

2024-02-09 07:06:39

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: agm007306374).

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 agm007306374
data_agm007306374
_cell_length_a     8.04849
_cell_length_b     8.04849
_cell_length_c     5.75072
_cell_angle_alpha  74.56710
_cell_angle_beta   74.56710
_cell_angle_gamma  55.62573
_cell_volume       293.22114
_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 0.92501 0.42503 0.10391 1.00000
  Pr2 Pr 0.42503 0.92501 0.60391 1.00000
  Cu1 Cu 0.33622 0.30732 0.75695 1.00000
  Cu2 Cu 0.30732 0.33622 0.25695 1.00000
  Cu3 Cu 0.15764 0.65761 0.94926 1.00000
  Cu4 Cu 0.65761 0.15764 0.44926 1.00000
  Cu5 Cu 0.80731 0.83619 0.75695 1.00000
  Cu6 Cu 0.83619 0.80731 0.25695 1.00000
  H1 H 0.10250 0.05598 0.08555 1.00000
  H2 H 0.24090 0.17468 0.28685 1.00000
  H3 H 0.01592 0.07004 0.19292 1.00000
  H4 H 0.36337 0.42277 0.93070 1.00000
  H5 H 0.42277 0.36337 0.43070 1.00000
  H6 H 0.07004 0.01592 0.69292 1.00000
  H7 H 0.17468 0.24090 0.78685 1.00000
  H8 H 0.55599 0.60250 0.08555 1.00000
  H9 H 0.05598 0.10250 0.58555 1.00000
  H10 H 0.27829 0.77829 0.90853 1.00000
  H11 H 0.56405 0.06405 0.76474 1.00000
  H12 H 0.75501 0.25499 0.97762 1.00000
  H13 H 0.79294 0.29295 0.85182 1.00000
  H14 H 0.25499 0.75501 0.47762 1.00000
  H15 H 0.06405 0.56405 0.26474 1.00000
  H16 H 0.77829 0.27829 0.40853 1.00000
  H17 H 0.74090 0.67471 0.78685 1.00000
  H18 H 0.60250 0.55599 0.58555 1.00000
  H19 H 0.51592 0.57004 0.69291 1.00000
  H20 H 0.92278 0.86337 0.93071 1.00000
  H21 H 0.86337 0.92278 0.43071 1.00000
  H22 H 0.57004 0.51592 0.19291 1.00000
  H23 H 0.67471 0.74090 0.28685 1.00000
  H24 H 0.29295 0.79294 0.35182 1.00000
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