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PrSc(CuH4)2

Alexandria ALEX

Alex-ID: agm007387007 · Space group: C2/m (#12)

Basic Information

Formula
PrSc(CuH4)2
Alex-ID
agm007387007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.13
ų
Cell a
4.5980
Å
Cell b
4.6041
Å
Cell c
6.3104
Å
α angle
91.62
°
β angle
110.92
°
γ angle
117.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSc(CuH4)2
Pr
1.00 · 8.3%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-49.5365
eV
Raw total energy
-49.5365
eV

Electronic Structure

Indirect band gap
0.1420
eV
Direct band gap
0.1420
eV
DOS at Fermi level
0.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1162_spg12

Decomposition

PrH3 ScH3 Cu CuH4

Computed at

2024-02-09 04:00:45

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: agm007387007).

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 agm007387007
data_agm007387007
_cell_length_a     4.59802
_cell_length_b     4.60415
_cell_length_c     6.31037
_cell_angle_alpha  91.62290
_cell_angle_beta   110.91966
_cell_angle_gamma  117.91528
_cell_volume       107.12749
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.45979 0.22008 0.68080 1.00000
  Cu2 Cu 0.54021 0.77992 0.31920 1.00000
  H1 H 0.23736 0.18342 0.41251 1.00000
  H2 H 0.36100 0.89800 0.79904 1.00000
  H3 H 0.76264 0.81658 0.58749 1.00000
  H4 H 0.35118 0.44562 0.80252 1.00000
  H5 H 0.64882 0.55438 0.19748 1.00000
  H6 H 0.89926 0.43538 0.79928 1.00000
  H7 H 0.10074 0.56462 0.20072 1.00000
  H8 H 0.63900 0.10200 0.20096 1.00000
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