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PrTi(CoH4)2

Alexandria ALEX

Alex-ID: agm007152385 · Space group: P-1 (#2)

Basic Information

Formula
PrTi(CoH4)2
Alex-ID
agm007152385
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.57
ų
Cell a
4.2188
Å
Cell b
4.5229
Å
Cell c
6.1158
Å
α angle
67.41
°
β angle
107.22
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTi(CoH4)2
Pr
1.00 · 8.3%
Ti
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.3229
eV/atom
Corrected total energy
-56.7189
eV
Raw total energy
-56.7189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Pr(CoH3)2 TiH2

Computed at

2024-03-26 10:42:42.130402

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: agm007152385).

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 agm007152385
data_agm007152385
_cell_length_a     4.21876
_cell_length_b     4.52289
_cell_length_c     6.11580
_cell_angle_alpha  67.40575
_cell_angle_beta   107.22253
_cell_angle_gamma  114.73241
_cell_volume       96.57343
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.72904 0.83202 0.63645 1.00000
  Co2 Co 0.27096 0.16798 0.36355 1.00000
  H1 H 0.87023 0.71195 0.90876 1.00000
  H2 H 0.12714 0.10170 0.62318 1.00000
  H3 H 0.12977 0.28805 0.09124 1.00000
  H4 H 0.59860 0.14195 0.61496 1.00000
  H5 H 0.40140 0.85805 0.38504 1.00000
  H6 H 0.39257 0.53815 0.75910 1.00000
  H7 H 0.60743 0.46185 0.24090 1.00000
  H8 H 0.87286 0.89830 0.37682 1.00000
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