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PrCo5H4

Alexandria ALEX

Alex-ID: agm005508370 · Space group: Cmmm (#65)

Basic Information

Formula
PrCo5H4
Alex-ID
agm005508370
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.23
ų
Cell a
5.1663
Å
Cell b
5.1663
Å
Cell c
4.0337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCo5H4
Pr
1.00 · 10.0%
Co
5.00 · 50.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-54.6832
eV
Raw total energy
-54.6832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.5136
Total magnetisation
6.3792
μB

Additional Information

Prototype ID

AB4C5_12_spg65

Decomposition

PrCoH4 Co

Computed at

2023-03-20 06:18:52.391877

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: agm005508370).

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 agm005508370
data_agm005508370
_cell_length_a     5.16635
_cell_length_b     5.16635
_cell_length_c     4.03375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.64626
_cell_volume       96.23051
_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 0.50000 0.50000 1.00000
  Co1 Co 0.86394 0.13606 0.50000 1.00000
  Co2 Co 0.13606 0.86394 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64406 0.35594 0.00000 1.00000
  H2 H 0.35594 0.64406 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
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