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Pr2H5C2

Alexandria ALEX

Alex-ID: agm007338978 · Space group: P1 (#1)

Basic Information

Formula
Pr2H5C2
Alex-ID
agm007338978
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.15
ų
Cell a
3.7539
Å
Cell b
5.3774
Å
Cell c
6.1183
Å
α angle
98.82
°
β angle
108.90
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2H5C2
Pr
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4487
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-44.8936
eV
Raw total energy
-44.8936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1614_spg1

Decomposition

Pr4H9 H4C C

Computed at

2024-02-08 03:10:11

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: agm007338978).

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 agm007338978
data_agm007338978
_cell_length_a     3.75385
_cell_length_b     5.37741
_cell_length_c     6.11831
_cell_angle_alpha  98.82062
_cell_angle_beta   108.90233
_cell_angle_gamma  91.09274
_cell_volume       115.14937
_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 0.03683 0.93171 0.96669 1.00000
  Pr2 Pr 0.80151 0.32063 0.49151 1.00000
  H1 H 0.39102 0.91766 0.69984 1.00000
  H2 H 0.99610 0.73819 0.32988 1.00000
  H3 H 0.62346 0.82402 0.44066 1.00000
  H4 H 0.52159 0.22247 0.91355 1.00000
  H5 H 0.52042 0.61960 0.16183 1.00000
  C1 C 0.41072 0.13524 0.71915 1.00000
  C2 C 0.69836 0.79048 0.27689 1.00000
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