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Pr3H3C

Alexandria ALEX

Alex-ID: agm006409692 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr3H3C
Alex-ID
agm006409692
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
250.84
ų
Cell a
7.4360
Å
Cell b
7.4360
Å
Cell c
7.4360
Å
α angle
54.12
°
β angle
54.12
°
γ angle
54.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3H3C
Pr
6.00 · 42.9%
H
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.4185
eV/atom
Corrected total energy
-72.4492
eV
Raw total energy
-72.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.8442
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Pr2HC2 PrH2 Pr

Computed at

2024-02-27 10:23:53

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: agm006409692).

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 agm006409692
data_agm006409692
_cell_length_a     7.43596
_cell_length_b     7.43596
_cell_length_c     7.43596
_cell_angle_alpha  54.12188
_cell_angle_beta   54.12188
_cell_angle_gamma  54.12188
_cell_volume       250.83506
_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 0.91897 0.56638 0.27543 1.00000
  Pr2 Pr 0.56638 0.27543 0.91897 1.00000
  Pr3 Pr 0.27543 0.91897 0.56638 1.00000
  Pr4 Pr 0.72457 0.08103 0.43362 1.00000
  Pr5 Pr 0.43362 0.72457 0.08103 1.00000
  Pr6 Pr 0.08103 0.43362 0.72457 1.00000
  H1 H 0.12847 0.80915 0.44031 1.00000
  H2 H 0.44031 0.12847 0.80915 1.00000
  H3 H 0.80915 0.44031 0.12847 1.00000
  H4 H 0.19085 0.55969 0.87153 1.00000
  H5 H 0.55969 0.87153 0.19085 1.00000
  H6 H 0.87153 0.19085 0.55969 1.00000
  C1 C 0.33270 0.33270 0.33270 1.00000
  C2 C 0.66730 0.66730 0.66730 1.00000
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