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PrCo3(CuH4)2

Alexandria ALEX

Alex-ID: agm006640128 · Space group: R3m (#160)

Basic Information

Formula
PrCo3(CuH4)2
Alex-ID
agm006640128
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
112.37
ų
Cell a
5.4052
Å
Cell b
5.4052
Å
Cell c
5.4052
Å
α angle
60.28
°
β angle
60.28
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCo3(CuH4)2
Pr
1.00 · 7.1%
Co
3.00 · 21.4%
Cu
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-0.1030
eV/atom
Corrected total energy
-61.8352
eV
Raw total energy
-61.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1878
eV
DOS at Fermi level
3.3357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

PrCoH6 CoH Cu

Computed at

2024-06-24 12:10:55.567355

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: agm006640128).

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 agm006640128
data_agm006640128
_cell_length_a     5.40525
_cell_length_b     5.40525
_cell_length_c     5.40525
_cell_angle_alpha  60.27558
_cell_angle_beta   60.27558
_cell_angle_gamma  60.27558
_cell_volume       112.36543
_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 0.12096 0.12096 0.12096 1.00000
  Co1 Co 0.99051 0.50347 0.50347 1.00000
  Co2 Co 0.50347 0.50347 0.99051 1.00000
  Co3 Co 0.50347 0.99051 0.50347 1.00000
  Cu1 Cu 0.86782 0.86782 0.86782 1.00000
  Cu2 Cu 0.50649 0.50649 0.50649 1.00000
  H1 H 0.73383 0.73383 0.73383 1.00000
  H2 H 0.28730 0.28730 0.28730 1.00000
  H3 H 0.76470 0.28390 0.76470 1.00000
  H4 H 0.76470 0.76470 0.28390 1.00000
  H5 H 0.28390 0.76470 0.76470 1.00000
  H6 H 0.63345 0.27335 0.27335 1.00000
  H7 H 0.27335 0.27335 0.63345 1.00000
  H8 H 0.27335 0.63345 0.27335 1.00000
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