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Pr4CoH2

Alexandria ALEX

Alex-ID: agm096429015 · Space group: Amm2 (#38)

Basic Information

Formula
Pr4CoH2
Alex-ID
agm096429015
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
158.19
ų
Cell a
3.6904
Å
Cell b
5.0624
Å
Cell c
8.6588
Å
α angle
89.99
°
β angle
77.93
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CoH2
Pr
4.00 · 57.1%
Co
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.1662
eV/atom
Corrected total energy
-33.9025
eV
Raw total energy
-33.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1298_spg12

Decomposition

Pr4Co PrCo PrH2

Computed at

2025-04-10 19:24:38

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: agm096429015).

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 agm096429015
data_agm096429015
_cell_length_a     3.69043
_cell_length_b     5.06237
_cell_length_c     8.65883
_cell_angle_alpha  89.98789
_cell_angle_beta   77.93121
_cell_angle_gamma  89.99269
_cell_volume       158.19136
_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 0.70013 0.14290 0.82577 1.00000
  Pr2 Pr 0.91072 0.14290 0.38276 1.00000
  Pr3 Pr 0.31251 0.64293 0.58687 1.00000
  Pr4 Pr 0.07079 0.64290 0.08347 1.00000
  Co1 Co 0.54103 0.14266 0.12775 1.00000
  H1 H 0.05801 0.14283 0.09783 1.00000
  H2 H 0.90681 0.64289 0.39554 1.00000
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