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Pr3Tl2H9

Alexandria ALEX

Alex-ID: agm006198516 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Tl2H9
Alex-ID
agm006198516
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.28
ų
Cell a
7.2001
Å
Cell b
4.7806
Å
Cell c
6.1978
Å
α angle
90.17
°
β angle
74.79
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tl2H9
Tl
2.00 · 14.3%
Pr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
-0.2138
eV/atom
Corrected total energy
-51.2351
eV
Raw total energy
-51.2351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
1.7643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_552_spg8

Decomposition

PrH3 Tl

Computed at

2024-02-02 07:51:30

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: agm006198516).

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 agm006198516
data_agm006198516
_cell_length_a     7.20006
_cell_length_b     4.78060
_cell_length_c     6.19776
_cell_angle_alpha  90.16759
_cell_angle_beta   74.78552
_cell_angle_gamma  109.44240
_cell_volume       193.27768
_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
  Tl1 Tl 0.40476 0.70158 0.73975 1.00000
  Tl2 Tl 0.59524 0.29842 0.26025 1.00000
  Pr1 Pr 0.22994 0.61605 0.30626 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.77006 0.38395 0.69374 1.00000
  H1 H 0.92513 0.70008 0.34894 1.00000
  H2 H 0.92543 0.22564 0.34862 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.07457 0.77436 0.65138 1.00000
  H5 H 0.77238 0.88565 0.76533 1.00000
  H6 H 0.22762 0.11435 0.23467 1.00000
  H7 H 0.07487 0.29992 0.65106 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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