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PrTl(H3Au)2

Alexandria ALEX

Alex-ID: agm007676640 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
PrTl(H3Au)2
Alex-ID
agm007676640
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.89
ų
Cell a
4.9593
Å
Cell b
4.4313
Å
Cell c
7.4990
Å
α angle
82.33
°
β angle
78.52
°
γ angle
63.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(H3Au)2
Pr
1.00 · 10.0%
Tl
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-34.7788
eV
Raw total energy
-34.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6577
eV
DOS at Fermi level
0.3999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_460_spg12

Decomposition

PrH3 TlH3 Pr14Au51 H6Au

Computed at

2025-05-27 04:51:40

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: agm007676640).

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 agm007676640
data_agm007676640
_cell_length_a     4.95928
_cell_length_b     4.43131
_cell_length_c     7.49905
_cell_angle_alpha  82.32958
_cell_angle_beta   78.52319
_cell_angle_gamma  63.13256
_cell_volume       143.89217
_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 0.01562 0.99941 0.98975 1.00000
  Tl1 Tl 0.76141 0.26172 0.48107 1.00000
  H1 H 0.05404 0.53882 0.78797 1.00000
  H2 H 0.34489 0.96857 0.69029 1.00000
  H3 H 0.15958 0.75116 0.28857 1.00000
  H4 H 0.00784 0.46440 0.11840 1.00000
  H5 H 0.58557 0.93077 0.20140 1.00000
  H6 H 0.53061 0.51216 0.96468 1.00000
  Au1 Au 0.68820 0.73167 0.75445 1.00000
  Au2 Au 0.35223 0.34133 0.22341 1.00000
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