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Pr7Tl2H3

Alexandria ALEX

Alex-ID: agm101414764 · Space group: P1 (#1)

Basic Information

Formula
Pr7Tl2H3
Alex-ID
agm101414764
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.23
ų
Cell a
6.3011
Å
Cell b
6.2806
Å
Cell c
11.0259
Å
α angle
63.21
°
β angle
64.24
°
γ angle
58.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Tl2H3
Pr
7.00 · 58.3%
Tl
2.00 · 16.7%
H
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-51.4805
eV
Raw total energy
-51.4805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
14.6778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_744_spg1

Decomposition

Pr2TlH2 Pr5Tl3 Pr

Computed at

2025-05-16 11:53:27

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: agm101414764).

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 agm101414764
data_agm101414764
_cell_length_a     6.30114
_cell_length_b     6.28060
_cell_length_c     11.02592
_cell_angle_alpha  63.21251
_cell_angle_beta   64.24197
_cell_angle_gamma  58.38511
_cell_volume       320.22760
_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 0.52669 0.00443 0.50911 1.00000
  Pr2 Pr 0.73970 0.18974 0.13028 1.00000
  Pr3 Pr 0.95743 0.44891 0.31599 1.00000
  Pr4 Pr 0.30247 0.76652 0.31795 1.00000
  Pr5 Pr 0.31495 0.86164 0.88932 1.00000
  Pr6 Pr 0.77354 0.27311 0.71313 1.00000
  Pr7 Pr 0.08373 0.59277 0.71148 1.00000
  Tl1 Tl 0.76769 0.76189 0.01064 1.00000
  Tl2 Tl 0.28811 0.28379 0.01420 1.00000
  H1 H 0.92275 0.26492 0.88222 1.00000
  H2 H 0.61986 0.86189 0.31984 1.00000
  H3 H 0.20308 0.19038 0.68585 1.00000
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